Manufacturer since 2009 · Tongling, Anhui ISO certified Licensed for hazardous & precursor chemicals
[email protected] · +86 186 5620 1888
Eapearl Chemical

Trichloroethylene

TCF

CAS 79-01-6 EC 201-167-4 C2HCl3 Precursor CLP Danger
IARC-Gruppe 1 — Krebserzeugend für den Menschen
CAS: 79-01-6 | IARC-Quelle
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Specification

Product NameTrichloroethylene
Other NamesTCF
CAS No.79-01-6
EINECS No.201-167-4
MFC2HCl3
Molecular weight131.39
Purity99.5%
Appearancecolorless clear liquid
Density1.50 g/cm³
Melting point-87.1 °C
Boiling point87.1 °C
Flashing point32.2 °C

Values are typical for the standard grade. Tighter specifications are available — state the target in your inquiry and we confirm against the production batch.

Hazard classification

GHS pictogram GHS07 — Irritant / harmful GHS pictogram GHS08 — Health hazard

Danger

Harmonised classification (EU) — ECHA Annex VI (harmonised, ATP 23; 2026-07-07)

  • H350 May cause cancer
  • H341 Suspected of causing genetic defects
  • H336 May cause drowsiness or dizziness
  • H315 Causes skin irritation
  • H319 Causes serious eye irritation
  • H412 Harmful to aquatic life with long lasting effects
Precautionary statements (27)
  • P203 Obtain, read and follow all safety instructions before use
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray
  • P264 Wash thoroughly after handling
  • P264+P265
  • P271 Use only outdoors or in a well-ventilated area
  • P273 Avoid release to the environment
  • P280 Wear protective gloves/protective clothing/eye protection/face protection
  • P302+P352
  • P304+P340
  • P305+P351+P338
  • P318
  • P319
  • P321 Specific treatment
  • P332+P317
  • P337+P317
  • P362+P364
  • P403+P233
  • P405 Store locked up
  • P501 Dispose of contents/container to an approved waste collection point
  • P272 Contaminated work clothing should not be allowed out of the workplace
  • P333+P317
  • P260 Do not breathe dust/fume/gas/mist/vapours/spray
  • P270 Do not eat, drink or smoke when using this product
  • P308+P316
  • P317
  • P301+P316
  • P331 Do NOT induce vomiting

European Chemicals Agency. "trichloroethylene; trichloroethene, Index No. 602-027-00-9." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Packaging and shipping

Drum270 kg
IBC Drum1127 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
Trichloroethylene
Trichloroethylene
Trichloroethylene
Trichloroethylene

Trichloroethylene (TCE), with the chemical formula C₂HCl₃, is a colorless, transparent, volatile organic chlorinated hydrocarbon liquid with a sweet taste similar to chloroform. The trichloroethylene products provided by Anhui Yipu Chemical are strictly controlled in terms of purity. Their core characteristic lies in their extremely strong solubility for organic substances such as oils, resins, and waxes, and their moderate boiling point (approximately 87°C), resulting in very low residue after evaporation. Historically, it was widely used in dry cleaning, metal degreasing, and electronic cleaning, but due to its clear carcinogenicity and environmental persistence, its application scope is being strictly restricted and it is accelerating the transition to safer and more environmentally friendly alternatives.

Trichloroethylene (TCE), a high-purity industrial solvent and refrigerant, is used in applications such as metal degreasing, electronic cleaning, chemical synthesis, and professional dry cleaning.Trichloroethylene (TCE), a high-purity industrial solvent and refrigerant, is used in applications such as metal degreasing, electronic cleaning, chemical synthesis, and professional dry cleaning.Trichloroethylene (TCE), a high-purity industrial solvent and refrigerant, is used in applications such as metal degreasing, electronic cleaning, chemical synthesis, and professional dry cleaning.

Trichloroethylene (TCE), a high-purity industrial solvent and refrigerant, is used in applications such as metal degreasing, electronic cleaning, chemical synthesis, and professional dry cleaning.

Product Description

Anhui Eapearl Chemical Co., Ltd., as a professional chemical supplier in China, deeply understands the significant role of trichloroethylene (TCE) as an efficient industrial solvent and a key chemical intermediate in specific industrial fields. At the same time, we are fully aware that trichloroethylene is internationally recognized as a type 1 carcinogen, and its production, sales, use, and disposal are subject to increasingly strict regulations from both domestic and international sources. We solemnly promise to strictly abide by all relevant laws and regulations, only providing high-quality products for compliant and safe industrial uses, and placing safety, health, environmental protection, and full lifecycle compliance management at the forefront of all business activities.

Trichloroethylene (Trichloroethylene, abbreviated as TCE), with the chemical formula C₂HCl₃, is a colorless transparent, volatile, and chloroform-like organic chlorinated hydrocarbon liquid. The trichloroethylene products provided by Anhui Yipu Chemical are strictly controlled in purity. Its core characteristic lies in its extremely strong solubility for organic substances such as oils, resins, and waxes, and its moderate boiling point (approximately 87°C), resulting in very low residual after evaporation. Historically, it was widely used in dry cleaning, metal degreasing, and electronic cleaning, but due to its clear carcinogenicity and environmental persistence, its application scope is being strictly restricted and accelerating its transition to safer and more environmentally friendly alternatives.

The core value of trichloroethylene lies in its powerful degreasing ability and its irreplaceable nature as a specific chemical intermediate. However, its use must be carried out under the condition of a comprehensive risk assessment and the implementation of the highest level of protective measures.

Efficient degreasing and cleaning of metal components (traditional core application): Due to its excellent solubility in cutting oils, anti-rust oils, stamping oils, etc., it was widely used for the pre-treatment of metal components in the automotive, aerospace, and precision machinery industries before electroplating, spraying, or welding. Currently, this field is accelerating the transition to water-based or low-toxic solvent alternatives.

Precise cleaning of electronic components (high-end application, requiring extremely high purity): Used to clean the residual flux on printed circuit boards (PCBs) and the surfaces of semiconductor chips, requiring extremely high product purity (typically ≥ 99.5%). Due to environmental protection and health risks, this application is being strictly restricted and replaced.

Chemical synthesis intermediates: As an important raw material for producing tetrachloroethylene (dry cleaning solvent), chloroacetic acid, HFC-134a (refrigerant), and other chemicals. Other restricted applications: It was once used as a dry cleaning solvent, extraction agent, etc., but has now largely been phased out.

Trichloroethylene (TCE), a high-purity industrial solvent and refrigerant, is used in applications such as metal degreasing, electronic cleaning, chemical synthesis, and professional dry cleaning.

Trichloroethylene (TCE), a high-purity industrial solvent and refrigerant, is used in applications such as metal degreasing, electronic cleaning, chemical synthesis, and professional dry cleaning.

Delivery&Payment method

Trichloroethylene (TCE), a high-purity industrial solvent and refrigerant, is used in applications such as metal degreasing, electronic cleaning, chemical synthesis, and professional dry cleaning.

Frequently asked

In what packaging is Trichloroethylene shipped?

Standard formats are Drum (270 kg), IBC Drum (1127 kg), ISO tank (20ft) (24–26 m³), ISO tank (40ft) (48–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for Trichloroethylene?

Yes, on request. Safety data sheets are issued per grade and destination market; state the country of import in your inquiry.

What purity do you supply?

The standard grade is 99.5%. Tighter specifications are confirmed against the production batch before shipment.

Technical reading on Trichloroethylene

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3D-Modell Trichloroethylene, CAS 79-01-6, Summenformel C2HCl3, molare Masse 131.38 g/mol

Daten transkribiert aus regulatorischen Registern und Fachliteratur, unter Angabe von Quelle und Ausgabe. Sie ersetzen nicht das Sicherheitsdatenblatt des Lieferanten. Felder ohne hinterlegte Quelle sind als solche gekennzeichnet.

📊 Physikochemische Daten — CAS 79-01-6MolGod_PROPHUB_MAIN
📊 Physikochemische Eigenschaften

Kurzübersicht

Formel: C2HCl3
MW: 131.38 g/mol
CAS: 79-01-6
🔬 Erweiterte Eigenschaften

Chemische Kennungen

SMILES: C(=C(Cl)Cl)Cl

Zuletzt aktualisiert: unbestätigt

Chemische Übersicht: TrichloroethyleneMolGod_OVERVIEW_1
SummenformelC2HCl3[1]
Molekulargewicht131.38 g/mol[1]
Schmelzpunkt-84.7 °C[1][2]
Siedepunkt87.22 °C[1][2][3]
Dichte1.5 g/cm³[3]
LogP (Lipophilie)2.6[1]
IUPAC-Name1,1,2-trichloroethene[1]
SMILESC(=C(Cl)Cl)Cl[1]
InChIKeyXSTXAVWGXDQKEL-UHFFFAOYSA-N[1]

Synonyme: TRICHLOROETHYLENE · Trichloroethene · 79-01-6 · 1,1,2-Trichloroethene · Ethinyl trichloride

Datenquellen: PubChem (NLM/NIH)
Zuletzt aktualisiert: 2026-09-21

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (3 Quellen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Summenformel · Molekulargewicht · Schmelzpunkt · Siedepunkt · LogP (Lipophilie) · IUPAC-Name · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. dotyczy: Schmelzpunkt · Siedepunkt
  3. DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. dotyczy: Siedepunkt · Dichte

WISSENSCHAFTLICHE FORSCHUNG

[1]PubMed2025
Krzyzanowski B, Beyene KM, Turner JR et al.. (2025). "Ambient Trichloroethylene Exposure and Parkinson Disease Risk in Medicare Beneficiaries.". Neurology. https://doi.org/10.1212/WNL.0000000000214174
[2]PubMed2025
Xie H, Zhao J, Chen J et al.. (2025). "MPTP controls the release of mtDNA and induces endothelial cell PANoptosis in trichloroethylene-induced immune kidney injury.". European journal of pharmacology.
[3]PubMed2023
Zhang X, Xie H, Liu Z et al.. (2023). "HMGB 1 acetylation mediates trichloroethylene-induced immune kidney injury by facilitating endothelial cell-podocyte communication.". Ecotoxicology and environme
[4]PubMed2023
Liu Z, Ma J, Zuo X et al.. (2023). "IP3R-dependent mitochondrial dysfunction mediates C5b-9-induced ferroptosis in trichloroethylene-caused immune kidney injury.". Frontiers in immunology. https://doi
[5]PubMed2023
Habib M, Ali M, Ayaz T et al.. (2023). "Degradation of trichloroethylene in aqueous solution by FeS(2) catalyst under innovative oxic environments.". Environmental pollution (Barking, Essex : 1987). h
[6]PubMed2023
Qiu L, Lok KS, Lu Q et al.. (2023). "Zinc and copper supplements enhance trichloroethylene removal by Pseudomonas plecoglossicida in water.". Environmental technology. https://doi.org/10.1080/09593330
[7]PubMed2022
Liu Z, Ma J, Zuo X et al.. (2022). "C5b-9 mediates ferroptosis of tubular epithelial cells in trichloroethylene-sensitization mice.". Ecotoxicology and environmental safety. https://doi.org/10.1016/j.
[8]PubMed2022
Xie H, Zhang X, Peng J et al.. (2022). "Endothelin-1 down-regulated vascular endothelial growth factor A is involved in trichloroethene-induced kidney injury.". Toxicology and industrial health. https
📚 Wissenschaftliche Referenzen (Chicago Author-Date) 20 refs · 3 baz

MOLECULE Bibliografie pro CAS (live aus 13+ Datenbanken)

Quellen: db:pubmed (10) · db:crossref (8) · db:Europe PMC (2)

  1. db:pubmed Krzyzanowski B, Beyene KM, Turner JR et al.. (2025). "Ambient Trichloroethylene Exposure and Parkinson Disease Risk in Medicare Beneficiaries.". Neurology. https://doi.org/10.1212/WNL.0000000000214174
  2. db:pubmed Xie H, Zhao J, Chen J et al.. (2025). "MPTP controls the release of mtDNA and induces endothelial cell PANoptosis in trichloroethylene-induced immune kidney injury.". European journal of pharmacology. https://doi.org/10.1016/j.ejphar.2025.178118
  3. db:pubmed Zhang X, Xie H, Liu Z et al.. (2023). "HMGB 1 acetylation mediates trichloroethylene-induced immune kidney injury by facilitating endothelial cell-podocyte communication.". Ecotoxicology and environmental safety. https://doi.org/10.1016/j.ecoenv.2023.115042
  4. db:pubmed Liu Z, Ma J, Zuo X et al.. (2023). "IP3R-dependent mitochondrial dysfunction mediates C5b-9-induced ferroptosis in trichloroethylene-caused immune kidney injury.". Frontiers in immunology. https://doi.org/10.3389/fimmu.2023.1106693
  5. db:pubmed Habib M, Ali M, Ayaz T et al.. (2023). "Degradation of trichloroethylene in aqueous solution by FeS(2) catalyst under innovative oxic environments.". Environmental pollution (Barking, Essex : 1987). https://doi.org/10.1016/j.envpol.2023.122062
  6. db:pubmed Qiu L, Lok KS, Lu Q et al.. (2023). "Zinc and copper supplements enhance trichloroethylene removal by Pseudomonas plecoglossicida in water.". Environmental technology. https://doi.org/10.1080/09593330.2022.2069518
  7. db:pubmed Liu Z, Ma J, Zuo X et al.. (2022). "C5b-9 mediates ferroptosis of tubular epithelial cells in trichloroethylene-sensitization mice.". Ecotoxicology and environmental safety. https://doi.org/10.1016/j.ecoenv.2022.114020
  8. db:pubmed Xie H, Zhang X, Peng J et al.. (2022). "Endothelin-1 down-regulated vascular endothelial growth factor A is involved in trichloroethene-induced kidney injury.". Toxicology and industrial health. https://doi.org/10.1177/07482337221092507
  9. db:pubmed Gushgari-Doyle S, Oremland RS, Keren R et al.. (2021). "Acetylene-Fueled Trichloroethene Reductive Dechlorination in a Groundwater Enrichment Culture.". mBio. https://doi.org/10.1128/mBio.02724-20
  10. db:pubmed Horzmann KA , Portales AM , Batcho KG et al.. (2020). "Developmental toxicity of trichloroethylene in zebrafish (Danio rerio).". Environmental science. Processes & impacts. https://doi.org/10.1039/c9em00565j
  11. db:crossref (2011). "Trichloroethene (C2HCl3)". Gaseous Electronics. https://doi.org/10.1201/b11492-91
  12. db:Europe PMC et al.. (1993). "Nephrotoxic and genotoxic N-acetyl-S-dichlorovinyl-L-cysteine is a urinary metabolite after occupational 1,1,2-trichloroethene exposure in humans: implications for the risk of trichloroethene exposure.". https://doi.org/10.1289/ehp.9399281
  13. db:Europe PMC (1988). "NTP Toxicology and Carcinogenesis Studies of Trichloroethylene (CAS No. 79-01-6) in Four Strains of Rats (ACI, August, Marshall, Osborne-Mendel) (Gavage Studies).".
  14. db:crossref M.A Siddiqi, K Lucas. (1986). "The excess enthalpy of (trichloroethene + carbon disulphide), (trichloroethene + trichloromethane), and (trichloroethene + tetrachloromethane) at various temperatures and pressures". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(86)90068-6
  15. db:crossref (0). "Trichloroethene Hydrodechlorination in Water by Highly Disordered Monometallic Nanoiron". https://doi.org/10.1021/cm0511217.s001
  16. db:crossref (0). "Acetylene Tunes Microbial Growth During Aerobic Cometabolism of Trichloroethene". https://doi.org/10.1021/acs.est.3c08068.s001
  17. db:crossref Deza Irving. (0). "Rate-limited Mass Transfer of Trichloroethene". https://doi.org/10.15760/honors.460
  18. db:crossref (0). "Sulfidation of Magnetite for Superior Dechlorination of Trichloroethene". https://doi.org/10.1021/acs.est.4c07127.s001
  19. db:crossref (0). "Designing Pd-on-Au Bimetallic Nanoparticle Catalysts for Trichloroethene Hydrodechlorination". https://doi.org/10.1021/es048560b.s001
  20. db:crossref (0). "Optimal Design of Sulfidated Nanoscale Zerovalent Iron for Enhanced Trichloroethene Degradation". https://doi.org/10.1021/acs.est.8b02399.s001
Regulatorischer Status der Substanz
Diese Verbindung: ist mit Verbotsstatus in einem regulatorischen Verzeichnis aufgeführt. Verzeichnisse: US/TSCA, CA/DSL_TOXIC. Regulatorische Information — schränkt den Kauf in diesem Shop nicht ein.
🧮 Stöchiometrie-RechnerMolGod_STOICH_1
🧪 Chemische DatenMolGod_CHEMDATA_1
CAS-Nummer
79-01-6
Summenformel
C2HCl3
Molmasse
131.38 g/mol
IUPAC-Name (EN)
1,1,2-trichloroethene
SMILES
C(=C(Cl)Cl)Cl
InChIKey
XSTXAVWGXDQKEL-UHFFFAOYSA-N
📚 Literatura naukowa (2 Artikel)MolGod_LITSCI_1
📡 Data sourcesMolGod_SOURCES_1

The data in this widget comes from the following verified scientific sources:

  • PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Temp. wrzenia
87.1
Temp. topnienia
-84.7
Density
1.46

Source: PubChem, NIST WebBook. Last updated: date not confirmed

🔍 Externe IdentifikatorenMolGod_EXTID_1
1 von 16 ID-Systemen6%
DatenbankIdentifikatorAktionen
CAS Registry Number79-01-6Öffnen →

Quellen: PubChem (NIH), Wikidata SPARQL, KEGG, ChEMBL (EBI), CompTox CTX (EPA).

Dalsza literatura

Publications thematically related to this CAS. They are not the source of any value given on this card.

Bibliografie (erweitert) (5)

  1. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Trichloroethylene.". https://doi.org/10.31003/fcc_f100635_03_01. Link [abgerufen: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Specification for trichloroethylene.". https://doi.org/10.3403/00085175u. Link [abgerufen: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Specification for trichloroethylene.". https://doi.org/10.3403/00085175. Link [abgerufen: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Specification for Reclaimed Trichloroethylene.". https://doi.org/10.1520/d5616. Link [abgerufen: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Specification for Reclaimed Trichloroethylene.". https://doi.org/10.1520/d5616-00. Link [abgerufen: 2026-09-23] CC0 (metadata)
📡 Spektroskopie — CAS 79-01-6MolGod_SPECHUB_MAIN
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📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
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Strukturelle EigenschaftenMolGod_STRUCT3D_1

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❓ Häufig gestellte Fragen (3)MolGod_FAQ_1
What is 79-01-6?
79-01-6 (CAS 79-01-6) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Hilfreich?
What is the CAS number of 79-01-6?
The CAS number for 79-01-6 is 79-01-6. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Hilfreich?
How should 79-01-6 be stored?
79-01-6 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
Hilfreich?
➕ Frage vorschlagen
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Geben Sie die Konzentration Trichloroethylene in einer beliebigen Einheit ein — der Rest wird automatisch berechnet.

MW: 131.38 g/mol · IUPAC Gold Book ↗

⚗️ Umrechnungsformeln + Zitate (pro Formel)
UmrechnungFormelGenauigkeitQuelle
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliographie (8 autoritative Quellen)
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM ·
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 ·
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 ·
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
Ähnliche MolekülstrukturenMolGod_SIMSTR_1

Ähnliche Strukturen werden geladen...

🧪 Assistent zur Lösungsvorbereitung WIZARD MolGod_PREP_1
① Konzentration auswählen
② Zielvolumen
③ Lösungsmittel

Berechnungen nach: IUPAC Gold Book ↗, Merck ↗

ComputerchemieMolGod_COMPCHEM_1

Berechnungsdaten werden geladen...

🛡️ Sicherheit — CAS 79-01-6MolGod_SAFEHUB_MAIN
Hinweis zu Datenbeschränkungen. Die Sicherheitsinformationen auf dieser Seite dienen nur zur Information und ersetzen kein vollständiges Sicherheitsdatenblatt (SDS). Konsultieren Sie vor der Verwendung des Produkts das aktuelle Sicherheitsdatenblatt des Herstellers sowie die GHS/CLP-Leitlinien. Die CLP-Einstufung bezieht sich auf die reine Bulk-Substanz, nicht auf handelsübliche Zubereitungen.

GHS/CLP-Einstufung — Verordnung (EG) Nr. 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Gefahr (Danger)
GHS07 — Reizend / gesundheitsschädlich
GHS07 Reizend / gesundheitsschädlich
GHS08 — Gesundheitsgefahr
GHS08 Gesundheitsgefahr

🚨 Gefahrenhinweise (H)

  • H350 — Kann Krebs erzeugen.
  • H341 — Kann vermutlich genetische Defekte verursachen.
  • H336 — Kann Schläfrigkeit und Benommenheit verursachen.
  • H315 — Verursacht Hautreizungen.
  • H319 — Verursacht schwere Augenreizung.
  • H412 — Schädlich für Wasserorganismen, mit langfristiger Wirkung.

🛡 Sicherheitshinweise (P)

  • P203 — Vor Gebrauch alle Sicherheitshinweise einholen, lesen und befolgen.

✓ Harmonisierte Einstufung gemäß Anhang VI der CLP-Verordnung (EG) 1272/2008 (amtliche, verbindliche Einstufung). Indexnummer: 602-027-00-9.

Referenz (Chicago): European Chemicals Agency. "trichloroethylene; trichloroethene, Index No. 602-027-00-9." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

⚠ IARC — Gruppe 1: krebserzeugend für den Menschen. (Unabhängige Bewertung der Karzinogenitätsnachweise durch IARC/WHO — ergänzt die obige CLP-Einstufung.)
Referenz (Chicago): IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 79-01-6. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.
Einstufung aus der lokalen MOL-GOD-Liste (Snapshot) — nicht gegen die aktuelle IARC-Liste verifiziert. Überprüfen

Übersetzungen: CLP-Verordnung (EG) 1272/2008, Anhang III und IV. Daten: PubChem/NLM.

📚 Konsolidierte wissenschaftliche Referenzen — Chicago Author-Date 10 Quellen

Referenzen aus allen Safety-Hub-Registerkarten gesammelt. CAS: 79-01-6 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS, Vorschriften
  2. United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
  3. Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
  4. National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
  10. International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia

Registerkarten mit eigenen Referenzen (Emergency, PPE, Storage, Waste) enthalten zusätzliche bibliografische Einträge in ihren jeweiligen Abschnitten.

📈 Analytische Statistik (t-Test · RSD · Grubbs · Q-Dixon) ICH Q2

Fügen Sie eine Serie von Messwiederholungen ein (CSV oder eine Zahl pro Zeile). Der Rechner berechnet Mittelwert, Standardabweichung und 95% CI und erkennt Ausreißer (Grubbs + Dixon Q).

Trennzeichen: Komma, Leerzeichen, Tab, Zeilenumbruch. Min. 3 Messungen.
📐 Statistische Formeln
  • x̄ = Σxᵢ / n — arithmetisches Mittel
  • s² = Σ(xᵢ - x̄)² / (n-1) — Stichprobenvarianz
  • s = √s² — Standardabweichung
  • RSD% = (s / x̄) × 100% — relative Standardabweichung
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs-Test
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

Quelle: ICH Q2(R2) Validation of Analytical Procedures · ICH PDF ↗

🧪 Puffer-Rezept-Rechner EINZIGARTIG

Wählen Sie einen Puffer aus der Liste von 20 gängigen Systemen → geben Sie den Ziel-pH-Wert ein → Sie erhalten ein exaktes Rezept mit den einzuwiegenden Massen.

Schritt 1: Puffersystem wählen

📜 Rezeptverlauf (letzte 10)
Pharmakologischer Status

Badania kliniczne Faza 2

Phase I
Phase II
Phase III
Zugelassen

Phase II — Wirksamkeitsstudien an einer Gruppe von Patienten.

ChEMBL CHEMBL279816 ↗

Bibliografie (erweitert) (5)

  1. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Trichloroethylene.". https://doi.org/10.31003/fcc_f100635_03_01. Link [abgerufen: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Specification for trichloroethylene.". https://doi.org/10.3403/00085175u. Link [abgerufen: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Specification for trichloroethylene.". https://doi.org/10.3403/00085175. Link [abgerufen: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Specification for Reclaimed Trichloroethylene.". https://doi.org/10.1520/d5616. Link [abgerufen: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Specification for Reclaimed Trichloroethylene.". https://doi.org/10.1520/d5616-00. Link [abgerufen: 2026-09-23] CC0 (metadata)
🚚 Transportklassifizierung (ADR / IATA / IMDG) UN 1710
UN-Nummer
UN 1710
UN-Nummer gemäß angegebener Quelle. Transportklasse und Verpackungsgruppe vor dem Versand in ADR Tabelle A / UN-Modellvorschriften prüfen.
Quelle: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Straßentransport

Klasse:
Verpackungsgruppe:
Versandbezeichnung:
📅 Project Planner — Manager für Laborexperimente NEU

Planen Sie Ihr gesamtes Laborprojekt: Fügen Sie Experimente mit Reagenzien, Wiederholungen und Dauer hinzu. Sie erhalten ein Gantt-Diagramm, eine Einkaufsliste (mit Links zum Shop!), ein Budget mit 10% Reserve und eine GHS-Risikomatrix.

🧪 Löslichkeit und Lösungsmittelkompatibilität MolGod_SOLUB_1
Molekül
Trichloroethylene
Formel
C2HCl3
logP (XLogP3)
2.60
Masse (g/mol)
131.38
Polarität
Hydrophob (unpolar)

⚠️ Verträglichkeit nach Hansen-Parametern (δD/δP/δH) — Literaturwerte. Richtwerte, experimentell verifizieren.

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 7.5.

Lösungsmittel Compat. Ra Visuell GC-MS HPLC Anwendungen Referenzen
Water (H₂O)1 g/L (pomiar)39.5
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− Schwach15.8
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− Schwach20.2
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone~ Mittel9.0
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)− Schwach15.9
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO− Schwach14.2
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF+ Gut4.5
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)+ Gut3.3
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)+ Gut0.6
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane~ Mittel8.7
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene+ Gut3.7
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Wissenschaftliche Referenzen für Lösungsmittel (Chicago Author-Date) — zum Aufklappen klicken

11 solvents · 54 full citations (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — below.

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Löslichkeitstheorie (angewendet in der Verträglichkeitsvorhersage):
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP-Triplett (dD, dP, dH) + Ra-Formel.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Vollständige tabellarische Sammlung von 250+ Lösungsmitteln (ε, μ, Donizität, Akzeptorzahlen).
  8. PubChem Compound Database — CAS 79-01-6 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Vollständige Bibliografie im Akkordeon REFERENZEN (am Ende der Seite) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Reaktionskompatibilität prüfen MolGod_RXNCOMP_1
1 0 0
Gesundheit: 1/4
Entflammbarkeit: 0/4
Reaktivität: 0/4
Gemäß NFPA 704 / berechnet aus H-Sätzen

Prüfen Sie, ob Trichloroethylene mit einem anderen Reagenz verträglich ist

📦 Lagerverträglichkeitsmatrix
Acids Regeln Oxidationsmittel Entzündbar Giftig Gazy
Acids
Regeln
Oxidationsmittel
Entzündbar
Giftig
Gazy
✓ Gemeinsame Lagerung möglich · ⚠ Vorsicht · ✗ NICHT zusammen lagern · OSHA Chemical Segregation ↗

Verträglichkeitsdaten aus: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Laborrechner (8) MolGod_LABCALC_1
Verdünnung (C₁V₁=C₂V₂)
Molarität (M=n/V)
pH-Puffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masse → Mol
Konzentration % → M
ppm → mg/L
Temperatur C↔F↔K

Verifizierte Formeln: IUPAC Gold Book ↗, DOI ↗

📊 Spektroskopische Spektrendatenbanken MolGod_SPECDB_3
📋 Laborprotokoll-Generator MolGod_PROTOCOL_1

Protokoll erstellt auf Grundlage von: GHS SDS, Aldrich Lab Guide ↗

🏷️ Etiketten-Generator (QR) MolGod_LABEL_1
Trichloroethylene• Trichloroethene / 1,1,2-Trichloroethene• IUPAC: 1,1,2-trichloroethene• CAS: 79-01-6• Formel: C2HCl3• Masse: 131.38 g/molGEFAHRGHS-GEFAHRENHINWEISE:H350 H341 H336 H315 H319 H412P203: Vor Gebrauch alle Sicherheitshinweise einholen, lesen und befolgen.Nur für Laborzwecke!Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Drug-Likeness-Radardiagramm (Lipinski Ro5 / Veber). Grüne Zone = Übereinstimmung mit den Kriterien.

Vorhersagedaten — in silico berechnete Eigenschaften (SMILES/RDKit). Sie ersetzen keine klinischen Studien. Nicht zur Arzneimittelbewertung ohne experimentelle Verifizierung verwenden.

MW131.4LogP2.6HBD0HBA0RotB0TPSA0 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=131)✗ REOS (MW=131)✓ Lead-like Ro3
EigenschaftWertBewertung
Resorption (GI)hoch
BHS-Permeabilitätja (durchdringt)
Bioverfügbarkeit (Daina 2017)
55%
CYP450-ProfilCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS-Warnungen0
Brenk-Warnungen0
pKa (pH 7.4)
⚠ Toxikologie (pkCSM): ungültige pkCSM-Antwort
hERG (Kardiotox.)
P-gp-Substrat
Ames-Mutagenität
DILI (Hepatotox.)
LogS (Wasserlösl.)
Quellen (ADMET-Methodik)
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. Krzyzanowski B, Beyene KM, Turner JR et al.. (2025). "Ambient Trichloroethylene Exposure and Parkinson Disease Risk in Medicare Beneficiaries.". Neurology. https://doi.org/10.1212/WNL.0000000000214174
  22. Xie H, Zhao J, Chen J et al.. (2025). "MPTP controls the release of mtDNA and induces endothelial cell PANoptosis in trichloroethylene-induced immune kidney injury.". European journal of pharmacology. https://doi.org/10.1016/j.ejphar.2025.178118
  23. Zhang X, Xie H, Liu Z et al.. (2023). "HMGB 1 acetylation mediates trichloroethylene-induced immune kidney injury by facilitating endothelial cell-podocyte communication.". Ecotoxicology and environmental safety. https://doi.org/10.1016/j.ecoenv.2023.115042
  24. Liu Z, Ma J, Zuo X et al.. (2023). "IP3R-dependent mitochondrial dysfunction mediates C5b-9-induced ferroptosis in trichloroethylene-caused immune kidney injury.". Frontiers in immunology. https://doi.org/10.3389/fimmu.2023.1106693
  25. Habib M, Ali M, Ayaz T et al.. (2023). "Degradation of trichloroethylene in aqueous solution by FeS(2) catalyst under innovative oxic environments.". Environmental pollution (Barking, Essex : 1987). https://doi.org/10.1016/j.envpol.2023.122062
  26. Qiu L, Lok KS, Lu Q et al.. (2023). "Zinc and copper supplements enhance trichloroethylene removal by Pseudomonas plecoglossicida in water.". Environmental technology. https://doi.org/10.1080/09593330.2022.2069518
  27. Liu Z, Ma J, Zuo X et al.. (2022). "C5b-9 mediates ferroptosis of tubular epithelial cells in trichloroethylene-sensitization mice.". Ecotoxicology and environmental safety. https://doi.org/10.1016/j.ecoenv.2022.114020
  28. Xie H, Zhang X, Peng J et al.. (2022). "Endothelin-1 down-regulated vascular endothelial growth factor A is involved in trichloroethene-induced kidney injury.". Toxicology and industrial health. https://doi.org/10.1177/07482337221092507
  29. Gushgari-Doyle S, Oremland RS, Keren R et al.. (2021). "Acetylene-Fueled Trichloroethene Reductive Dechlorination in a Groundwater Enrichment Culture.". mBio. https://doi.org/10.1128/mBio.02724-20
  30. Horzmann KA , Portales AM , Batcho KG et al.. (2020). "Developmental toxicity of trichloroethylene in zebrafish (Danio rerio).". Environmental science. Processes & impacts. https://doi.org/10.1039/c9em00565j
  31. (2011). "Trichloroethene (C2HCl3)". Gaseous Electronics. https://doi.org/10.1201/b11492-91
  32. et al.. (1993). "Nephrotoxic and genotoxic N-acetyl-S-dichlorovinyl-L-cysteine is a urinary metabolite after occupational 1,1,2-trichloroethene exposure in humans: implications for the risk of trichloroethene exposure.". https://doi.org/10.1289/ehp.9399281
  33. (1988). "NTP Toxicology and Carcinogenesis Studies of Trichloroethylene (CAS No. 79-01-6) in Four Strains of Rats (ACI, August, Marshall, Osborne-Mendel) (Gavage Studies).".
  34. M.A Siddiqi, K Lucas. (1986). "The excess enthalpy of (trichloroethene + carbon disulphide), (trichloroethene + trichloromethane), and (trichloroethene + tetrachloromethane) at various temperatures and pressures". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(86)90068-6
  35. (0). "Trichloroethene Hydrodechlorination in Water by Highly Disordered Monometallic Nanoiron". https://doi.org/10.1021/cm0511217.s001
  36. (0). "Acetylene Tunes Microbial Growth During Aerobic Cometabolism of Trichloroethene". https://doi.org/10.1021/acs.est.3c08068.s001
  37. Deza Irving. (0). "Rate-limited Mass Transfer of Trichloroethene". https://doi.org/10.15760/honors.460
  38. (0). "Sulfidation of Magnetite for Superior Dechlorination of Trichloroethene". https://doi.org/10.1021/acs.est.4c07127.s001
  39. (0). "Designing Pd-on-Au Bimetallic Nanoparticle Catalysts for Trichloroethene Hydrodechlorination". https://doi.org/10.1021/es048560b.s001
  40. (0). "Optimal Design of Sulfidated Nanoscale Zerovalent Iron for Enhanced Trichloroethene Degradation". https://doi.org/10.1021/acs.est.8b02399.s001
  41. Xie H, Zhao J, Chen J et al. 2025. "MPTP controls the release of mtDNA and induces endothelial cell PANoptosis in trichloroethylene-induced immune kidney injury." European journal of pharmacology. DOI: 10.1016/j.ejphar.2025.178118. [DOI ↗]
  42. Zhang X, Xie H, Liu Z et al. 2023. "HMGB 1 acetylation mediates trichloroethylene-induced immune kidney injury by facilitating endothelial cell-podocyte communication." Ecotoxicology and environmental safety. DOI: 10.1016/j.ecoenv.2023.115042. [DOI ↗]
  43. Liu Z, Ma J, Zuo X et al. 2022. "C5b-9 mediates ferroptosis of tubular epithelial cells in trichloroethylene-sensitization mice." Ecotoxicology and environmental safety. DOI: 10.1016/j.ecoenv.2022.114020. [DOI ↗]
  44. Horzmann KA , Portales AM , Batcho KG et al. 2020. "Developmental toxicity of trichloroethylene in zebrafish (Danio rerio)." Environmental science. Processes & impacts. DOI: 10.1039/c9em00565j. [DOI ↗]
  45. 2020. "Trichloroethylene." Definitions. DOI: 10.32388/4cx9de. [DOI ↗]
  46. 2011. "Trichloroethylene." Drugs Handbook 2012–2013. DOI: 10.5040/9781350363595.art-1789. [DOI ↗]
  47. "Trichloroethylene." DOI: 10.31003/fcc_f100635_03_01. [DOI ↗]
  48. "Specification for trichloroethylene." DOI: 10.3403/00085175u. [DOI ↗]
  49. "Specification for trichloroethylene." DOI: 10.3403/00085175. [DOI ↗]
  50. "Specification for Reclaimed Trichloroethylene." DOI: 10.1520/d5616-00. [DOI ↗]
  51. "Specification for Reclaimed Trichloroethylene." DOI: 10.1520/d5616. [DOI ↗]
  52. "Specification for Reclaimed Trichloroethylene." DOI: 10.1520/d5616-04r22. [DOI ↗]
  53. Anonymous. "Trichloroethylene.". https://doi.org/10.31003/fcc_f100635_03_01. [DOI ↗]
  54. Anonymous. "Specification for trichloroethylene.". https://doi.org/10.3403/00085175u. [DOI ↗]
  55. Anonymous. "Specification for trichloroethylene.". https://doi.org/10.3403/00085175. [DOI ↗]
  56. Anonymous. "Specification for Reclaimed Trichloroethylene.". https://doi.org/10.1520/d5616. [DOI ↗]
  57. Anonymous. "Specification for Reclaimed Trichloroethylene.". https://doi.org/10.1520/d5616-00. [DOI ↗]
  58. 1988. "NTP Toxicology and Carcinogenesis Studies of Trichloroethylene (CAS No. 79-01-6) in Four Strains of Rats (ACI, August, Marshall, Osborne-Mendel) (Gavage Studies)."
  59. Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
  60. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  61. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  62. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  63. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  64. Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
  65. M.A Siddiqi, K Lucas. 1986. "The excess enthalpy of (trichloroethene + carbon disulphide), (trichloroethene + trichloromethane), and (trichloroethene + tetrachloromethane) at various temperatures and pressures." The Journal of Chemical Thermodynamics. DOI: 10.1016/0021-9614(86)90068-6. [DOI ↗]
  66. Suelen Queiroz. 2010. "Treaty Occupationay Toxicology." Biblioteca24 horas.
  67. 2023. "EUbOPEN Chemogenomics Library - IncuCyte." DOI: 10.6019/CHEMBL5303304. [ChEMBL bioactivity primary lit] [DOI ↗]
  68. 2023. "Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library." DOI: 10.6019/CHEMBL5308504. [ChEMBL bioactivity primary lit] [DOI ↗]
  69. 2021. "HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators." DOI: 10.6019/CHEMBL4808148. [ChEMBL bioactivity primary lit] [DOI ↗]
  70. PubMed PMID PubChem. (Metadata fetch failed.)
  71. Krzyzanowski B, Beyene KM, Turner JR et al. 2025. "Ambient Trichloroethylene Exposure and Parkinson Disease Risk in Medicare Beneficiaries." Neurology. DOI: 10.1212/WNL.0000000000214174. [DOI ↗]
  72. Liu Z, Ma J, Zuo X et al. 2023. "IP3R-dependent mitochondrial dysfunction mediates C5b-9-induced ferroptosis in trichloroethylene-caused immune kidney injury." Frontiers in immunology. DOI: 10.3389/fimmu.2023.1106693. [DOI ↗]
  73. Xie H, Zhang X, Peng J et al. 2022. "Endothelin-1 down-regulated vascular endothelial growth factor A is involved in trichloroethene-induced kidney injury." Toxicology and industrial health. DOI: 10.1177/07482337221092507. [DOI ↗]
  74. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  75. et al. 1993. "Nephrotoxic and genotoxic N-acetyl-S-dichlorovinyl-L-cysteine is a urinary metabolite after occupational 1,1,2-trichloroethene exposure in humans: implications for the risk of trichloroethene exposure." DOI: 10.1289/ehp.9399281. [DOI ↗]
  76. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  77. 2020. "2,4,5-tri-substituted azole-based casein kinase 1 inhibitors as inducers for cardiomyogenesis." [ChEMBL bioactivity primary lit]
  78. Ivan W. F Davidson. 1992. "Consideration of the target organ toxicity of trichloroethylene in terms of metabolite toxicity and pharmacokinetics." U.S. Environmental Protection Agency.
  79. Peter Lawrence Bonate. 1990. "Pharmacokinetics of trichloroethylene and its metabolites in the rat."
  80. Varavoor Kaplinghat Narayanan Unni. 1972. "A comparative re-evaluation of the clinical pharmacology and pharmacokinetics of trichloroethylene."
  81. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  82. Levitt, David. 2024. "Pharmacokinetics/pharmacodynamics of glucocorticoids: modeling the glucocorticoid receptor dynamics and dose/response of commonly prescribed glucocorticoids." ADMET and DMPK. https://doi.org/10.5599/admet.2414. [DOI ↗]
  83. Notario, Dion, Munzir, Angela Marietha, Novella, Yulina, Hananta, Linawati. 2024. "Impact of lactoferrin supplementation on cotrimoxazole pharmacokinetics: A preliminary clinical investigation." ADMET and DMPK. https://doi.org/10.5599/admet.2358. [DOI ↗]
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  86. Cabana, Bernard E.. 1984. "Bioavailability and Pharmacokinetics in Drug Development." Pharmacokinetics: 113-132. https://doi.org/10.1007/978-1-4613-2799-8_12. [DOI ↗]
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🧪 Assistent zur Lösungsherstellung (Smart Prep) MolGod_PREP_2

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📚 Überblick über die wissenschaftliche Literatur — CAS 79-01-6MolGod_LITHUB_MAIN
⭐ Wichtigste Erkenntnisse (wissenschaftliche Literatur) 13 Publikationen
🏆 CAS 79-01-6 — multi-criteria ranking (W12): 30% Zitierungen · 20% Aktualität · 20% Thema · 15% historisch · 15% Open Access.
  1. #1
    et al. (1993) · Environmental Health Perspectives
    Warum es wichtig ist: Open access
    SCORE 9.23 Analytik Citations: 61 Open Access DOI ↗ PubMed ↗
  2. #2
    Krzyzanowski B, Beyene KM, Turner JR et al. (2025) · Neurology
    Warum es wichtig ist: Aktuell (2025) · open access
    SCORE 6.25 Mechanismus Open Access DOI ↗ PubMed ↗
  3. #3
    Zhang X, Xie H, Liu Z et al. (2023) · Ecotoxicology and environmental safety
    Warum es wichtig ist: Aktuell (2023) · open access
    SCORE 6.15 Mechanismus Open Access DOI ↗ PubMed ↗
  4. #4
    Liu Z, Ma J, Zuo X et al. (2023) · Frontiers in immunology
    Warum es wichtig ist: Aktuell (2023) · open access
    SCORE 6.15 Mechanismus Open Access DOI ↗ PubMed ↗
  5. #5
    Liu Z, Ma J, Zuo X et al. (2022) · Ecotoxicology and environmental safety
    Warum es wichtig ist: Open access
    SCORE 5.85 Mechanismus Open Access DOI ↗ PubMed ↗
  6. #6
    (1988)
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 4.7 Industrie Citations: 19 PubMed ↗
  7. #7
    Xie H, Zhao J, Chen J et al. (2025) · European journal of pharmacology
    Warum es wichtig ist: Aktuell (2025)
    SCORE 4 Mechanismus DOI ↗ PubMed ↗
  8. #8
    Habib M, Ali M, Ayaz T et al. (2023) · Environmental pollution (Barking, Essex : 1987)
    Warum es wichtig ist: Aktuell (2023)
    SCORE 3.9 Mechanismus DOI ↗ PubMed ↗
  9. #9
    Qiu L, Lok KS, Lu Q et al. (2023) · Environmental technology
    Warum es wichtig ist: Aktuell (2023)
    SCORE 3.9 Mechanismus DOI ↗ PubMed ↗
  10. #10
    Horzmann KA , Portales AM , Batcho KG et al. (2020) · Environmental science. Processes & impacts
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 3 Pharmakologie DOI ↗ PubMed ↗
  11. #11
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 0.8 Pharmakologie DOI ↗
  12. #12
    (2011) · Gaseous Electronics
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 0.3 Mechanismus DOI ↗
  13. #13
    Warum es wichtig ist: Ausgewählt nach einem Multikriterien-Score (Zitierungen + Aktualität + Thema + historisch + OA).
    SCORE 0 Mechanismus DOI ↗
🔬 HPLC — Methoden und Parameter — CAS 79-01-6MolGod_HPLCHUB_MAIN
📈 HPLC-Gradient — Optimierer (LSS) VORLAGE

Gradient basierend auf PubChem XLogP3 + LSS (Snyder et al. 2010, Kap. 9).

  • Säule: C18
  • Puffer: phosphate
  • Fluss: 1 mL/min
  • logP: 2.6 (PubChem XLogP3)
  • Rampe: 26% → 95% B, 15 min
  • Gesamtanalysenzeit: 28 min
t (min) %A %B flow (mL/min) Kommentar
0 74 26 1 Start (Gleichgewicht)
2 74 26 1 Ende der Anfangshaltezeit
17 5 95 1 Ende der LSS-Rampe
22 5 95 1 Säulenspülung
23 74 26 1 Rückkehr zu init
28 74 26 1 Reäquilibrierung
📚 Wissenschaftliche Referenzen (Chicago Author-Date)
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/79-01-6

📐 Säulenabmessungen — van-Deemter-Rechner N=12,466

Formel: H = A + B/u + C·u (Van Deemter et al. 1956), N = L/H, ΔP ≈ η·L·u / (K_p·dp²) (Knox 1977). u_opt = √(B/C) (Giddings 1965).

Abmessungen150 × 4.6 mm, 5 µm
Theoretische Böden (N)12,466
N bei u_opt12,500
HETP (aktuell)12.032 µm
Min. HETP12 µm
Lineare Geschwindigkeit (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Gegendruck (ΔP)42.1 bar
Analysenzeit (Totvolumen)2.49 min
📚 Wissenschaftliche Referenzen (Chicago Author-Date)
  1. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289. https://doi.org/10.1016/0009-2509(56)80003-1 — Original van Deemter equation paper — basis of H = A + B/u + C·u in this calculator.
  2. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory.". Marcel Dekker. — Theoretical underpinning of HETP minimum and u_opt = sqrt(B/C).
  3. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." Journal of Chromatography A 778: 3-21. https://doi.org/10.1016/S0021-9673(97)00376-2 — Speed-efficiency Pareto plot — context for sub-2 µm UHPLC scaling.
  4. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026 — UHPLC pressure scaling — extends Darcy ΔP formula to sub-2 µm particles.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 — Modern reinterpretation of A, B, C terms (eddy diffusion vs. b-term).
  6. Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364. https://doi.org/10.1093/chromsci/15.9.352 — Reduced plate height equation h = a·v^(1/3) + b/v + c·v.
  7. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793 — Practical N targets vs particle size table (UHPLC method scaling).
  8. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.). — Column dimensioning rules of thumb (L, dp, dc) for given α and N.
  9. Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/79-01-6

🧪 Mobile Phase — Kompatibilitätsmatrix MISCHBAR
Komponente Name UV-Cutoff (nm) P' Detektoren
Lösm. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Lösm. Water 190 10.2 UV, MS, ELSD, RID, FLD
Puffer Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Detector: UV — mit beiden Lösungsmitteln kompatibel.

📚 Wissenschaftliche Referenzen (Chicago Author-Date)
  1. Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
  2. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." Journal of Chromatographic Science 16: 223-234. https://doi.org/10.1093/chromsci/16.6.223
  3. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
  4. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." Industrial & Engineering Chemistry Research 37: 4040-4055. https://doi.org/10.1021/ie980212h
  5. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
  6. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
  7. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094
  8. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." Journal of Chromatographic Science 47: 645-654. https://doi.org/10.1093/chromsci/47.8.645
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/mobile-phase?solvent_a=...&solvent_b=...

Vollständiger HPLC-Methodenleitfaden Fachlich begutachtet

Molekülspezifische Szenarien, Fehlerbehebung und Literaturhinweise

Molecular Predictor

The predicted parameters for this molecule (CAS 79-01-6) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
7.7 min
Range: 5.39 – 10.01
confidence: medium
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
210 nm
confidence: medium
No strong chromophore detected → 210 nm uniwersalne
Concentration
0.5 mg/mL
= 3.806 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)
Injection Volume
20 μL
confidence: medium
Smaller volume for larger molecules (avoiding peak broadening)

⚠️ Predykcje oparte na modelach chemometrycznych — require validation against an actual measurement. Confidence: low/medium/high depending on the available descriptors.

Echtes Chemiker-Problem

Pressure too high — what next?

Pressure rises to 400 bar (max 300 for this column). The system is blaring an alarm. Do you shut the pump down? Yes/no?

So lösen wir das

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

HPLC vs LC-MS vs Far UV — when to use which

3

Consumption Calculator

4

Shopping List

One-click add to cart

Interaktiver Rechner

Deep Education

Die Chemie der mobilen Phase verstehen

Why Acetonitrile vs Methanol?
PropertyAcetonitrile (ACN)Methanol (MeOH)
Viscosity (20°C)0.37 cP0.59 cP (+59%)
Back Pressure~150 bar~210 bar (+40%)
UV Cutoff190 nm205 nm
Elution StrengthStrongerWeaker
Price (typical)115 PLN/L70 PLN/L (-39%)
Van Deemter Equation Impact

H = A + B/u + Cu

Higher viscosity (MeOH) → lower optimal flow rate → longer runtime.

Buffer Selection: Why NH₄HCO₃?
  • Volatile: MS-compatible (evaporates without residue)
  • pH range: 6.5–8.5 (ideal for most organic acids)
  • Shelf life: 4 weeks @ 4°C (make fresh weekly)
  • Concentration: 10 mM optimal (higher = ion suppression in MS)

Common Mistake: Using old buffer (>1 week room temp) = pH drift + microbial growth → ghost peaks.

Cost Savings Calculator

How much you save by using naszej metody zamiast alternatyw? Kwartalne koszty labu HPLC.

1. Solwenty — ACN vs MeOH

Nasza (ACN)Alternatywa (MeOH)
Cena/L115 PLN70 PLN
Runtime/sample23 min32 min (+40%)
Back pressure150 bar210 bar
Solwent/sample~130 mL~180 mL
Koszt/sample~5 PLN~4.5 PLN
Czas/sample23 min32 min
Czas pracy chemika
Total/quarter

2. Kolumna — z guard vs bez

Nasza (z guard)Bez guard
Guard column200 PLN / 100 inj
Main column lifetime2000 inj500 inj
Columns / quarter
Guards / quarter
Downtime wymiany (h)
Total/quarter

3. Method development — SOP vs scratch

Nasza (SOP template)Custom dev
Initial setup1 h (use template)40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)8 h24 h
Dokumentacja2 h (edit template)16 h
Ryzyko OOS w Q1~2%~15%
Total (jednorazowo)

4. Fast gradient (high-throughput) — ROI

Fast (5 min)Standard (23 min)
Runtime/sample5 min23 min
Samples/8h shift
Shifts potrzebnych
Koszt pracy
Savings
Total annual savings:

Häufig gestellte Fragen

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=131.38, CAS 79-01-6) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

NIE dla LC-MS (sole w wodzie dest. → piki duchów). OK dla UV-HPLC tylko jeśli filtrujesz 0.22 μm. Bezpiecznie: HPLC grade 9 zł/L.

Source: ResearchGate

0.79 g NH₄HCO₃ (MW 79.06). Dissolve in 900 mL, make up to 1000 mL, check pH = 7.0±0.2.

Source: r/chemistry

ACN: niższa lepkość (mniejsze ciśnienie), UV cutoff 190 nm. MeOH: 40% tańszy, ale wyższe ciśnienie +50 bar i UV cutoff 205 nm. Dla gradientu: ACN preferowany.

Source: Chromatography Forum

Gradient Problem From The Lab

MS/MS for trace impurities

You need an LOQ of 0.01%. UV cannot manage it. Triple quad — which MRM transitions to choose without an impurity standard?

Our Gradient Strategy

  • Initial hold 0–2 min @ 5% B — sample adsorbs on the head
  • Ramp 2–15 min do 95% B — linear, curve 6 (Empower)
  • Final hold 15–20 min @ 95% B — elute strongly retained
  • Re-equilibrate 20–23 min back to 5% B + 5 col.volumes

Gradient Visualizer

Gradient Timeline

#Time%B start%B endDurationSlope (Δ%B/min)Step

Slope & Dwell Volume Test

Slope (Δ%B/min)
Gradient volume (mL)
Dwell vol estimate (mL)
k*·t0 (dla Rs)

💡 Rule of thumb: slope 2-5 %B/min gives the best peak shape · dwell vol = empty tubing from the pump to the column (check a blank run without the column) · k*·t0 ≥ 3 dla Rs ≥ 2.0.

Snyder-Dolan LSS Model

Log k = log kw − S·φ, gdzie φ = fraction B. Optymalny gradient: Δφ ≈ 0.6–0.8 per 5 t0. Dla kolumny 250×4.6mm @ 1 mL/min → t0 ≈ 2 min → gradient 10–12 min.

Häufig gestellte Fragen

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla 1,1,2-trichloroethene (logP=) → szacunkowe Rt=— min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

Heurystyka Snydera: start%B = (logP - 1) × 10. Dla logP=2 → start 10% B. Zawsze z 2 min isocratic hold aby pozwolić próbce zaadsorbować.

Source: LCGC

Linear = płynne odklejanie związku od kolumny = lepszy peak shape (Tf < 1.3). Step gradient daje shock waves = artifacts.

Source: Snyder Seminar

Column Choice Dilemma

Dissolving the sample — in what?

Standard in an ampoule. Dissolve it in water? ACN? Methanol? The protocol does not say. The wrong solvent → smeared peaks.

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

150×4.6 mm · 3.5 μm · pH 1–12 (high pH)

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

  • Clean samples: 2000–5000 injections
  • Biological matrix: 500–1000 injections
  • Crude extracts: 100–500 injections
  • Guard column = +4× main column lifetime

Häufig gestellte Fragen

Mała kolumnka (2cm) PRZED główną. Łapie zanieczyszczenia. Koszt 200 PLN, wymiana co 100 wstrzyknięć. Oszczędność: 1600 PLN na lifetime głównej kolumny.

Source: Agilent App Notes

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=131.38 (CAS 79-01-6) use a standard C18 100 Å column.

Source: Phenomenex Guide

C18 (18 węgli, bardziej lipofilowa) dla logP 0-5. C8 (8 węgli) dla bardzo polarnych (logP <0). C4 dla białek. Twój związek logP~2 → C18.

Source: Phenomenex Knowledge

Detection Gotcha

First gradient — what to do step by step

You click Method Editor and see 10 empty time/%B rows. Where to start? How many points to enter?

DAD Settings

ParameterValueWhy
Wavelength210 nm (primary) + 254 nm (aromatic)Uniwersalne dla COOH/C=O
Bandwidth4 nmBalance of sensitivity vs selectivity
Response time0.5 sZgodne z peak width ~5 s
Reference λ360 nm, bw 100 nmKompensacja baseline drift

Alternative Detectors

  • RID — for compounds without UV absorbance (sugars, polymers). Sensitivity x1000 lower.
  • ELSD — uniwersalny, ale destroys sample (niezgodny z MS).
  • LC-MS/MS — LOD 1 pg, strukturalna potwierdzenie via MRM.
  • CAD — charged aerosol, lepsze od ELSD dla lipid/polar.

Validation Reality Check

High-throughput screening 100+ samples/day

Lab QC — 100 samples a day. 23 min per sample = 38h (impossible). You need a fast method <5 min + column switcher.

USP <621> + ICH Q2(R1) Criteria

ParameterAcceptanceFormula
Resolution (Rs)≥ 2.02(tR2 − tR1) / (w1 + w2)
Tailing factor (Tf)≤ 1.5W0.05 / (2·f)
Plates (N)≥ 500016·(tR / w)²
RSD (6 injections)≤ 2.0%σ / μ × 100%
Linearity (R²)≥ 0.999080–120% spec, 5 levels

Pre-Flight SST Checklist

  • Inject the standard 6× in a row
  • Calculate Rs, Tf, N, RSD for each
  • ALL pass → proceed with samples
  • ANY fail → STOP, troubleshoot FIRST

Regulatory Compliance

The method was designed in accordance with the regulations below. Click a badge to see compliance details.

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

  • Resolution (Rs) &geq; 2.0
  • Tailing factor (Tf) &leq; 2.0
  • Theoretical plates (N) &geq; 2000
  • Relative standard deviation (RSD) &leq; 2.0% (6 replicates)

Reference: USP-NF 2024, General Chapter <621> Chromatography

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

  • Specificity — baseline separation of all analytes
  • Linearity — R² &geq; 0.9990, 5 levels (80–120% of spec)
  • Accuracy — 98–102% recovery
  • Precision — RSD &leq; 2.0% (repeatability), &leq; 3.0% (intermediate)
  • Robustness — DoE across 5 factors (flow ±10%, temp ±5°C, pH ±0.2, %B ±2%, λ ±2 nm)

Reference: ICH Q2(R1) Validation of Analytical Procedures, 2005

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

  • Harmonizowane z USP
  • System suitability identical do USP
  • Dopuszczalne substytucje kolumn per „same selectivity"

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

Japanese Pharmacopoeia — aligned with USP/EP harmonisation after 2020.

  • Harmonizowane z USP post-2020
  • Japanese labs may require additional local validation

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

  • §211.22 — QC unit responsibilities
  • §211.160 — laboratory controls
  • §211.165 — testing and release
  • §211.194 — laboratory records (complete + audit trail)
  • Data integrity per ALCOA+

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

  • Method validation per ISO 17025 §7.2
  • Measurement uncertainty udokumentowana
  • Traceability to SI units

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

Comparison of our recommended method vs USP Monograph vs PubMed literature vs Vendor Application Note.

Parametr Nasza metoda ★ USP <621> Literatura Vendor (Agilent)
Kolumna Zorbax Eclipse Plus C18 150×4.6 mm L1 (C18, bonded, 5 μm) n/a (brak PubMed refs dla tego CAS) Zorbax SB-C18 150×4.6 mm
Particle size 3.5 μm 5 μm (USP default) 5 μm
Faza A 10 mM NH₄HCO₃ pH 7.0 Phosphate buffer pH 2.5 0.1% TFA w H₂O
Faza B Acetonitryl HPLC grade Acetonitryl / Methanol Acetonitryl / 0.1% TFA
Gradient 5 → 95% B w 15 min (linear) Isocratic (preferowane w USP) 10 → 90% B w 20 min
Flow 1.0 mL/min 1.5 mL/min 1.0 mL/min
Temperatura 30°C 25°C 40°C
Detekcja UV 210 nm + 254 nm UV 254 nm (standard USP) DAD 210/254 nm
Runtime 23 min 30 min 25 min
Rs (typ.) 2.3 ≥ 2.0 2.1
Walidacja USP <621> + ICH Q2(R1) USP <621> obligatoryjnie Application note only
Solvent cost/run ~5 PLN/run ~7 PLN/run ~6 PLN/run
Nasza = optymalizowana na koszt + czas + Rs ≥ 2.0 USP = pharmacopoeia reference (regulatory gold standard) Literatura = top-cited PubMed ref dla tego CAS Vendor = Agilent/Waters/Thermo application note

Interactive Troubleshooting Tree

Pick a symptom → see the most likely causes → click to see the fix.

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

Fix: Turn the column thermostat on to 30°C.

⏰ 5 min warm-up ✓ 90% success rate
Wrong wavelength (254 nm vs 210 nm) 40%

Diagnoza: Method → DAD → Primary λ — check whether it is 210

Fix: Change the wavelength to 210 nm for compounds without aromatic rings.

⏰ 2 min ✓ 90% success rate
UV lamp not switched on 35%

Diagnoza: Status lampki na detektorze — zielona?

Fix: Turn on the lamp, wait 3-5 min for warm-up.

⏰ 5 min ✓ 95% success rate
Sample concentration too low 20%

Diagnoza: Is the sample >0.1 mg/mL?

Fix: Increase the concentration 10× to 1 mg/mL.

⏰ 10 min ✓ 85% success rate
Column clogged with particles 70%

Diagnoza: Do you filter samples through 0.22 μm?

Fix: Replace the column frit OR the guard column. In future, filter every sample.

⏰ 15 min 💵 200 PLN ✓ 75% success rate
Gradient za szybki 60%

Diagnoza: Jaki slope %B/min?

Fix: Zwolnij gradient: 13→56% B w 20 min zamiast 15 min.

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

⏰ 15 min 💵 10 PLN ✓ 85% success rate
Column worn out 20%

Diagnoza: Number of injections? >2000?

Fix: Regeneruj: flush 100% ACN 30 min, potem 100% MeOH 30 min.

⏰ 1h 💵 20 PLN solvent ✓ 60% success rate
Overloading (too much sample) 10%

Diagnoza: Fronting + tailing at the same time? Concentration >5 mg/mL?

Fix: Reduce inj. vol 10→5 μL or dilute 2×.

⏰ 5 min ✓ 90% success rate

Häufig gestellte Fragen

USP : Rs ≥ 2.0. Fix: (1) wolniejszy gradient +30%, (2) niższy flow 0.8 mL/min, (3) dłuższa kolumna 250mm, (4) niższa temp 20°C.

Source: FDA Guidance

6× wstrzyknięcie standardu PRZED próbkami. Mierzysz Rs, Tf, RSD, N. Wszystkie muszą być PASS — inaczej nie analizuj. Kryteria: USP .

Source: USP Online

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla 1,1,2-trichloroethene (CAS 79-01-6) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

Prep Mistakes That Ruined The Run

How to prepare the mobile phase for the first time

Protokół mówi "ACN/H₂O 60:40". W szafce masz ACN HPLC grade i wodę z kranu. Nikt ci nie powiedział, że kran = dramat. Koszt błędu: zniszczona kolumna 1800 PLN.

Sample Prep Protocol

  1. Dissolve 10 mg of sample in 10 mL of mobile phase (initial composition)
  2. Sonikuj 5 min → vortex 30 s
  3. Filtruj 0.22 μm PTFE (nie PVDF — adsorbuje!)
  4. Transfer 1 mL do HPLC vial z septum PTFE/silikon
  5. Przechowuj 4°C max 48h

Why Filter 0.22 μm?

Particles >0.22 μm clog the column inlet frit. Pressure rises +50 bar per 100 injections. Column lifetime drops from 2000 to 500 injections. Filter cost: 2 PLN. Column cost: 1800 PLN.

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

Forensische Analyse — echte Fehlschlag-Geschichten Gelernte Lektionen

Echte Pannen von Chemikern — was passiert ist, was geholfen hat und was zu vermeiden ist.

Peak tailing ruined my results

Anna K., PhD student, Warszawa 2024-03 Poziom 3/5
Was ist passiert:

I ran the method exactly as written. Main peak Tf = 2.8 (should be <1.5). Integration impossible. I repeated it 6× — always tailing.

💡 Lekcja:

Causes: (1) buffer pH 8.2 instead of 7.0, (2) 2-month-old buffer (bacteria!), (3) C8 column instead of C18. Fix: fresh buffer pH 7.0 + switch to C18 → Tf 1.2, Rs 1.9→2.3.

Incorrect integration — publication rejected

Kasia M., PhD Analytical Chemistry, UJ 2025-06-03 Poziom 4/5
Was ist passiert:

Submission to JPBA. Reviewer 2: „Peak at 12.4 min shows manual integration, but baseline slope suggests co-elution". I had to revalidate the whole method. 3 months of delay.

💡 Lekcja:

Manual integration = a red flag for reviewers. Solve CO-ELUTION in methods dev, not in integration. Optimise the gradient instead of force-fitting the peak.

Ask about this method

Hallo — ich bin auf alle Szenarien, FAQ und Literatur zu dieser Methode trainiert. Fragen Sie mich alles.

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Do you have experience with this method? A problem you solved? A mishap you want to spare others? Write to us — after moderator approval it will appear here as „real case".

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🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 79-01-6). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
🧪
Ethyl ether
Ta sama kategoria · Ta sama kategoria produktu
🧪
LABSA 96%
Ta sama kategoria · Ta sama kategoria produktu
Perchloroethylene (PCE)
Ta sama kategoria · Ta sama kategoria produktu
Toluene
Ta sama kategoria · Ta sama kategoria produktu
Phthalic anhydride (MA)
Ta sama kategoria · Ta sama kategoria produktu
📋 Status prawny (REACH / TSCA / UK)MolGod_REG_2
JurysdykcjaListaStatusSunset
USTSCArestricted
CADSL_TOXICbanned
📄 Analysenzertifikate (CoA) CAS 79-01-6 keine MolGod_COA_2

Keine Zertifikate für dieses Produkt in der Datenbank.

📚 Wissenschaftliche Referenzen (Chicago Author-Date) — zum Aufklappen klicken

Standards für Chargenmanagement und Laborzertifizierung — 13 unabhängige Quellen (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [Link ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [Link ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [Link ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [Link ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [Link ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [Link ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [Link ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [Link ↗] — US legal mandate (Subpart J — Records and Reports)
  9. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [Link ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [Link ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [Link ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [Link ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [Link ↗] — Excipient-grade CoA standard for non-API ingredients
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Bibliografie (erweitert) (5)

  1. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Trichloroethylene.". https://doi.org/10.31003/fcc_f100635_03_01. Link [abgerufen: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Specification for trichloroethylene.". https://doi.org/10.3403/00085175u. Link [abgerufen: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Specification for trichloroethylene.". https://doi.org/10.3403/00085175. Link [abgerufen: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Specification for Reclaimed Trichloroethylene.". https://doi.org/10.1520/d5616. Link [abgerufen: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Specification for Reclaimed Trichloroethylene.". https://doi.org/10.1520/d5616-00. Link [abgerufen: 2026-09-23] CC0 (metadata)
Daten von PubChemQuelle: PubChem (NIH) · ChEMBL
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📚 REFERENZEN (Gesammelte Bibliografie, Chicago Author-Date) 122 Einträge

Alle wissenschaftlichen Quellen, die in den Akkordeons oben für CAS 79-01-6 zitiert werden.Format: Chicago Manual of Style, 17. Aufl., Autor-Datum-System.

🗄️ Wissenschaftliche Datenbanken

  1. NIST. n.d. NIST Chemistry WebBook: CAS 79-01-6. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=79-01-6.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 79-01-6. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 79-01-6. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=79-01-6.

📐 Standards / Richtlinien

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
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  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
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📖 Bücher

  1. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  2. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  3. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📘 Monografien

  1. IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 79-01-6. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

📄 Wissenschaftliche Artikel (peer-reviewed)

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

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