Manufacturer since 2009 · Tongling, Anhui ISO certified Licensed for hazardous & precursor chemicals
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Eapearl Chemical

Sorbitol

Sorbitol, D-Sorbitol, Glucitol

CAS 50-70-4 EC 200-061-5 C6H14O6 Alcohol
MolGod_SDSCARD_1
REACH 2020/878
v1 · 22.09.2026

Specification

Product NameSorbitol
Other NamesSorbitol, D-Sorbitol, Glucitol
CAS No.50-70-4
EINECS No.200-061-5
MFC6H14O6
Molecular weight182.17
Purity99.0% (crystalline) / 70% (liquid solution)
AppearanceWhite crystalline powder / Colorless viscous liquid
Density1.49 g/cm³ (solid) / 1.28 g/mL (70% solution, 25°C)
Melting point95–105°C (crystalline)
Boiling pointDecomposes at ~296°C
Flashing point>150°C (closed cup)

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

Packaging and shipping

Drum250 kg
IBC Drum1127 kg
ISO tank (20ft)20–24 m³
ISO tank (40ft)40–50 m³
Sorbitol
Sorbitol
Sorbitol
Sorbitol
Sorbitol

Sorbitol is a naturally derived polyol widely used in food, cosmetics, pharmaceuticals, and industrial applications, serving as a versatile basic raw material. With a sweet taste approximately 60% that of sucrose, it offers lower calories and non-cariogenic properties, making it an ideal sweetener and humectant for sugar-free foods, functional candies, and solid beverages.

In the cosmetics and personal care industry, sorbitol’s excellent moisturizing properties make it a key ingredient in toothpaste, skin care products, and cosmetics, effectively preventing product cracking while improving texture and stability. In the pharmaceutical field, it acts as a pharmaceutical excipient, commonly used as a tablet filler, oral liquid sweetener, and osmotic laxative, meeting pharmacopoeia standards with high safety.

Industrially, sorbitol is utilized in the synthesis of resins, surfactants, and antifreeze agents, playing a crucial role in chemical manufacturing. Our company provides various specifications including crystalline sorbitol and liquid sorbitol (70% content), featuring high purity, stable quality, complete compliance documents, and reliable supply chain guarantees, to meet the customized demands of food, cosmetics, pharmaceutical, and other industries.

Sorbitol Multi-functional Solution | Covers multiple industries such as food, cosmetics, and pharmaceuticals | Customizable parameters, supply chain guaranteeSorbitol Multi-functional Solution | Covers multiple industries such as food, cosmetics, and pharmaceuticals | Customizable parameters, supply chain guaranteeSorbitol Multi-functional Solution | Covers multiple industries such as food, cosmetics, and pharmaceuticals | Customizable parameters, supply chain guarantee

Sorbitol Multi-functional Solution | Covers multiple industries such as food, cosmetics, and pharmaceuticals | Customizable parameters, supply chain guarantee

Product Description

Sorbitol, a naturally occurring polyol derived from glucose, is a highly versatile raw material widely used across food, cosmetics, pharmaceuticals, and industrial sectors.

 With a sweet taste approximately 60% that of sucrose, it delivers only 2.6 kcal per gram—less than half the calories of sugar—while being non-cariogenic, making it a preferred choice for sugar-free and low-calorie formulations.

Applications

• Food Industry: As a sugar substitute and humectant, sorbitol is extensively used in sugar-free candies, chewing gum, baked goods, and beverages.

 It prevents crystallization, retains moisture to extend shelf life, and enhances texture without raising blood glucose levels, making it suitable for diabetic-friendly products.

• Cosmetics & Personal Care: Its exceptional moisturizing properties make it a key ingredient in toothpaste, skin creams, lotions, and hair care products.

 It helps maintain skin hydration, prevents product drying, and improves the smoothness and stability of formulations.

• Pharmaceuticals: Sorbitol serves as an excipient in tablets, capsules, and oral liquids, acting as a binder, filler, and sweetener.

 It also functions as an osmotic laxative in oral solutions, providing gentle relief from constipation while meeting strict pharmacopoeial standards.

• Industrial Applications: It is used in the production of polyethers, surfactants, and alkyd resins, as well as a humectant in tobacco and a stabilizer in concrete admixtures.

Usage Guidelines

• Food & Beverages: Typically added at 2–15% depending on the product. For chewing gum and hard candies, higher concentrations (10–30%) are used to achieve sweetness and texture.

• Cosmetics: Incorporated at 1–10% in formulations to provide moisturization, with higher levels (5–15%) in toothpaste and leave-on skincare products.

• Pharmaceuticals: As a laxative, oral solutions are usually administered at 15–30 mL per dose for adults, following medical guidance. As an excipient, it is used at 5–50% in solid dosage forms.

Our company offers both crystalline sorbitol (99% purity) and liquid sorbitol (70% aqueous solution), with stable supply chains and full compliance documentation to meet the rigorous demands of global industries.

Sorbitol Multi-functional Solution | Covers multiple industries such as food, cosmetics, and pharmaceuticals | Customizable parameters, supply chain guarantee

Sorbitol Multi-functional Solution | Covers multiple industries such as food, cosmetics, and pharmaceuticals | Customizable parameters, supply chain guarantee

Delivery&Payment method

Sorbitol Multi-functional Solution | Covers multiple industries such as food, cosmetics, and pharmaceuticals | Customizable parameters, supply chain guarantee

Frequently asked

In what packaging is Sorbitol shipped?

Standard formats are Drum (250 kg), IBC Drum (1127 kg), ISO tank (20ft) (20–24 m³), ISO tank (40ft) (40–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for Sorbitol?

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 99.0% (crystalline) / 70% (liquid solution). Tighter specifications are confirmed against the production batch before shipment.

Technical reading on Sorbitol

Related products

🧬 3D分子可视化器
正在加载分子...
3D模型Sorbitol,CAS 50-70-4,分子式C6H14O6, 摩尔质量 182.17 g/mol

数据转录自法规登记册和专业文献,并注明来源与版本。不能替代供应商的安全数据表。未记录来源的字段已作相应标注。

📊 物理化学数据 — CAS 50-70-4MolGod_PROPHUB_MAIN
📊 物理化学性质

快速参考

化学式: C6H14O6
分子量: 182.17 g/mol
CAS号: 50-70-4
🔬 高级属性

化学标识符

SMILES: C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O

最后更新: 未确认

化学概述: SorbitolMolGod_OVERVIEW_1
分子式C6H14O6[1]
分子量182.17 g/mol[1]
IUPAC名称(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol[1]
SMILESC([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O[1]
InChIKeyFBPFZTCFMRRESA-JGWLITMVSA-N[1]

同义词: D-Sorbitol · sorbitol · D-Glucitol · 50-70-4 · glucitol

数据来源: PubChem (NLM/NIH)
最后更新: 2026-09-21

📚 科学参考文献(芝加哥作者-日期格式) (1 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. applies to: 分子式 · 分子量 · IUPAC名称 · SMILES · InChIKey

科学研究

[1]PubMed2025
Torrino S, Oldham WM, Tejedor AR et al.. (2025). "Mechano-dependent sorbitol accumulation supports biomolecular condensate.". Cell. https://doi.org/10.1016/j.cell.2024.10.048
[2]PubMed2025
Jackstadt MM, Fowle-Grider R, Song MG et al.. (2025). "Intestine-derived sorbitol drives steatotic liver disease in the absence of gut bacteria.". Science signaling. https://doi.org/10.1126/scisignal.
[3]PubMed2024
Lee JY, Tiffany CR, Mahan SP et al.. (2024). "High fat intake sustains sorbitol intolerance after antibiotic-mediated Clostridia depletion from the gut microbiota.". Cell. https://doi.org/10.1016/j.ce
[4]PubMed2024
Papatriantafyllou M. (2024). "Tackling sorbitol intolerance.". Nature reviews. Gastroenterology & hepatology. https://doi.org/10.1038/s41575-024-00921-4
[5]PubMed2023
Yang Z, Qin J, Zhao L et al.. (2023). "Host Sorbitol and Bacterial Sorbitol Utilization Promote Clostridioides difficile Infection in Inflammatory Bowel Disease.". Gastroenterology. https://doi.org/10
[6]PubMed2022
Ulloa JH, Bravo J, Moreno OY et al.. (2022). "Curación de úlceras venosas crónicas inducida con un hidrogel de aloe vera, sorbitol, alantoína y glicerol.". Journal of wound care. https://doi.org/10.12
[7]PubMed2022
Ulloa JH, Bravo J, Moreno OY et al.. (2022). "Curación de úlceras venosas crónicas inducida con un hidrogel de aloe vera, sorbitol, alantoína y glicerol.". Journal of wound care. https://doi.org/10.12
[8]PubMed2022
Li Y, Huang H, Zhang X. (2022). "Identification of catabolic pathway for 1-deoxy-D-sorbitol in Bacillus licheniformis.". Biochemical and biophysical research communications. https://doi.org/10.1016/j.
📚 科学参考文献(芝加哥作者-日期格式) 8 refs · 1 baz

MOLECULE 按CAS号参考文献(实时来自13+数据库)

来源: db:pubmed (8)

  1. db:pubmed Torrino S, Oldham WM, Tejedor AR et al.. (2025). "Mechano-dependent sorbitol accumulation supports biomolecular condensate.". Cell. https://doi.org/10.1016/j.cell.2024.10.048
  2. db:pubmed Jackstadt MM, Fowle-Grider R, Song MG et al.. (2025). "Intestine-derived sorbitol drives steatotic liver disease in the absence of gut bacteria.". Science signaling. https://doi.org/10.1126/scisignal.adt3549
  3. db:pubmed Lee JY, Tiffany CR, Mahan SP et al.. (2024). "High fat intake sustains sorbitol intolerance after antibiotic-mediated Clostridia depletion from the gut microbiota.". Cell. https://doi.org/10.1016/j.cell.2024.01.029
  4. db:pubmed Papatriantafyllou M. (2024). "Tackling sorbitol intolerance.". Nature reviews. Gastroenterology & hepatology. https://doi.org/10.1038/s41575-024-00921-4
  5. db:pubmed Yang Z, Qin J, Zhao L et al.. (2023). "Host Sorbitol and Bacterial Sorbitol Utilization Promote Clostridioides difficile Infection in Inflammatory Bowel Disease.". Gastroenterology. https://doi.org/10.1053/j.gastro.2023.02.046
  6. db:pubmed Ulloa JH, Bravo J, Moreno OY et al.. (2022). "Curación de úlceras venosas crónicas inducida con un hidrogel de aloe vera, sorbitol, alantoína y glicerol.". Journal of wound care. https://doi.org/10.12968/jowc.2022.31.LatAm_sup_6.27
  7. db:pubmed Ulloa JH, Bravo J, Moreno OY et al.. (2022). "Curación de úlceras venosas crónicas inducida con un hidrogel de aloe vera, sorbitol, alantoína y glicerol.". Journal of wound care. https://doi.org/10.12968/jowc.2022.31.LatAm_sup_6a.27
  8. db:pubmed Li Y, Huang H, Zhang X. (2022). "Identification of catabolic pathway for 1-deoxy-D-sorbitol in Bacillus licheniformis.". Biochemical and biophysical research communications. https://doi.org/10.1016/j.bbrc.2021.11.072
物质监管状态
在已检查的限制清单(SVHC候选清单、REACH附件XVII;数据集不完整——这不构成合规确认)中未找到该CAS号的条目。CLP分类和运输状态(ADR):请参见GHS章节及安全数据表(SDS)。
🧮 化学计量计算器MolGod_STOICH_1
🧪 化学数据MolGod_CHEMDATA_1
CAS号
50-70-4
分子式
C6H14O6
摩尔质量
182.17 g/mol
IUPAC名称 (EN)
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
SMILES
C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
InChIKey
FBPFZTCFMRRESA-JGWLITMVSA-N
📡 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. topnienia
93.4

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

🔍 外部标识符MolGod_EXTID_1
15 / 16个ID系统94%
数据库标识符操作
CAS Registry Number50-70-4打开 →
PubChem CID5780[1]打开 →
InChIKeyFBPFZTCFMRRESA-JGWLITMVSA-N[1]打开 →
InChIInChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-…[1]
SMILESC([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O[1]
EC Number200-061-5[2]打开 →
ChEMBLCHEMBL1682[3]打开 →
DrugBankDB01638打开 →
KEGG CompoundD00096打开 →
HMDBHMDB0000247打开 →
ChemSpider5576[4]打开 →
MeSH UID (NLM)D013012打开 →
UNII (FDA)506T60A25R打开 →
NSC Number (NCI)25944打开 →
WikiData QIDQ245280打开 →

来源:PubChem (NIH)、Wikidata SPARQL、KEGG、ChEMBL (EBI)、CompTox CTX (EPA)。

📚 科学参考文献(芝加哥作者-日期格式) (4 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. applies to: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. applies to: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. applies to: ChEMBL
  4. ChemSpider. Royal Society of Chemistry, chemical structure database. applies to: ChemSpider

Further reading

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

扩展参考文献 (5)

  1. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. 1988. "Sorbitol see Charcoal/sorbitol." Reactions 191 (1): 10-10. https://doi.org/10.1007/bf03278385. 链接 [访问日期: 2026-09-22] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_r4012_01_01. 链接 [访问日期: 2026-09-22] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Sorbitol.". https://doi.org/10.31003/fcc_f100597_05_01. 链接 [访问日期: 2026-09-22] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_r4012_01_02. 链接 [访问日期: 2026-09-22] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_m77640_40101_01. 链接 [访问日期: 2026-09-22] CC0 (metadata)
📡 光谱学 — CAS 50-70-4MolGod_SPECHUB_MAIN
📊 光谱数据库 — 内联数据 9 来源 MolGod_SPECDB_2

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IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
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MS (NIST) Mass Spectrum (EI) — NIST WebBook
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📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
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¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
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📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
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📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
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Free for non-commercial

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MS — 质谱(EI 70eV)

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结构性质MolGod_STRUCT3D_1

正在加载结构数据...

❓ 常见问题 (3)MolGod_FAQ_1
What is 50-70-4?
50-70-4 (CAS 50-70-4) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
有帮助吗?
What is the CAS number of 50-70-4?
The CAS number for 50-70-4 is 50-70-4. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
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How should 50-70-4 be stored?
50-70-4 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.
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➕ 建议问题
下载结构文件MolGod_STRDL_1

来自PubChem数据库(NIH)的分子结构文件。兼容Avogadro、PyMOL、Jmol和ChemDraw等程序。

来源:PubChem,美国国家医学图书馆(NIH)。 CID: 5780

🔄 浓度单位转换器 实时 MolGod_UNITCONV_1

输入Sorbitol浓度(任意单位),其余将自动计算。

分子量: 182.17 g/mol · IUPAC Gold Book ↗

⚗️ 转换公式及引用(每个公式)
转换分子式准确度来源
% (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)
📚 参考文献(8个权威来源)
  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
相似分子结构MolGod_SIMSTR_1

正在加载相似结构...

🧪 溶液制备向导 WIZARD MolGod_PREP_1
① 选择浓度
② 目标体积
③ 溶剂

计算依据: IUPAC Gold Book ↗, Merck ↗

计算化学MolGod_COMPCHEM_1

正在加载计算数据...

🛡️ 安全 — CAS 50-70-4MolGod_SAFEHUB_MAIN
数据限制说明。 本页安全信息仅供参考,不能替代完整的安全数据表(SDS)。使用产品前,请查阅制造商当前的安全数据表以及GHS/CLP指南。CLP分类适用于纯散装物质,不适用于商业制剂。

该物质无统一的GHS分类——请参阅供应商当前的安全数据表(SDS)。

📚 综合科学参考文献 — Chicago Author-Date 10 来源

从所有Safety Hub选项卡收集的参考文献。CAS号: 50-70-4 · 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,法规
  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

具有自身参考文献的选项卡(紧急情况、个人防护装备、储存、废物)在其各自章节中包含额外的书目条目。

📈 分析统计(t检验·RSD·Grubbs·Q-Dixon) ICH Q2

粘贴一系列重复测量结果(CSV或每行一个数字)。计算器将计算平均值、标准差和95%置信区间,并检测异常值(Grubbs + Dixon Q)。

分隔符:逗号、空格、制表符、换行。至少3个测量值。
📐 统计公式
  • x̄ = Σxᵢ / n — 算术平均值
  • s² = Σ(xᵢ - x̄)² / (n-1) — 样本方差
  • s = √s² — 标准差
  • RSD% = (s / x̄) × 100% — 相对标准差
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs检验
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

来源:ICH Q2(R2) 分析方法验证 · ICH PDF ↗

🧪 缓冲液配方计算器 唯一

从 20 种常用缓冲体系列表中选择 → 输入目标 pH → 获得精确配方,包括称量质量。

步骤 1:选择缓冲体系

📜 配方历史记录(最近 10 条)
药物状态

Lek zatwierdzony (Faza 4)

I期
II期
III期
已批准

已获监管机构批准上市。

ChEMBL CHEMBL1682 ↗

扩展参考文献 (5)

  1. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. 1988. "Sorbitol see Charcoal/sorbitol." Reactions 191 (1): 10-10. https://doi.org/10.1007/bf03278385. 链接 [访问日期: 2026-09-22] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_r4012_01_01. 链接 [访问日期: 2026-09-22] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Sorbitol.". https://doi.org/10.31003/fcc_f100597_05_01. 链接 [访问日期: 2026-09-22] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_r4012_01_02. 链接 [访问日期: 2026-09-22] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_m77640_40101_01. 链接 [访问日期: 2026-09-22] CC0 (metadata)
📅 项目规划器——实验室实验管理器 新品

规划您的整个实验室项目:添加实验(含试剂、重复次数和持续时间)。您将获得甘特图、购物清单(含商店链接!)、预算(含10%余量)和GHS风险矩阵。

🧪 溶解性和溶剂兼容性 MolGod_SOLUB_1
分子
Sorbitol
分子式
C6H14O6
logP (XLogP3)
-3.10
摩尔质量(g/mol)
182.17
极性
亲水性(极性)

⚠️ HSP估算(文献/基团贡献法)。指示性数据——不能替代实验研究。

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 20..

溶剂 兼容性 Ra 可视化 GC-MS HPLC 应用 参考文献
Water (H₂O)+ 良好15.9
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)+ 良好15.5
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)+ 良好13.9
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone~ 平均25.9
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)~ 平均27.1
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO~ 平均21.0
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF~ 平均25.1
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)~ 平均25.9
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)~ 平均27.5
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane− 差35.3
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene− 差31.4
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 溶剂科学参考文献(芝加哥作者-日期格式)——点击展开

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
溶解性理论(应用于相容性预测):
  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三元组(dD, dP, dH)+ Ra公式。
  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 — 250+溶剂的完整表格数据集(ε、μ、供体数、受体数)。
  8. PubChem Compound Database — CAS 50-70-4 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

完整参考文献位于页面底部的参考文献折叠面板——芝加哥格式手册第17版作者-日期格式。

⚗️ 检查反应兼容性 MolGod_RXNCOMP_1

检查Sorbitol是否与另一种试剂兼容

📦 储存兼容性矩阵
酸类 氧化剂 易燃 毒性 Gazy
酸类
氧化剂
易燃
毒性
Gazy
✓ 可一起储存 · ⚠ 谨慎 · ✗ 禁止一起储存 · OSHA Chemical Segregation ↗

兼容性数据来源: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 实验室计算器(8个) MolGod_LABCALC_1
稀释(C₁V₁=C₂V₂)
摩尔浓度(M=n/V)
pH缓冲液(Henderson-Hasselbalch)
Beer-Lambert(A=εcl)
质量→摩尔
浓度%→M
ppm→mg/L
温度 C↔F↔K

已验证的配方: IUPAC Gold Book ↗, DOI ↗

📊 光谱数据库 MolGod_SPECDB_3
📋 实验室方案生成器 MolGod_PROTOCOL_1

方案基于以下内容生成: GHS SDS, Aldrich Lab Guide ↗

🏷️ 标签生成器(QR码) MolGod_LABEL_1
山梨醇• D-Sorbitol / sorbitol• IUPAC: (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol• CAS: 50-70-4• EC: 200-061-5• 分子式: C6H14O6• 摩尔质量: 182.17 g/molAnhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

类药性雷达图(Lipinski Ro5 / Veber)。绿色区域 = 符合标准。

预测数据 — 通过计算机模拟(SMILES/RDKit)计算的属性。不能替代临床研究。未经实验验证,不得用于药物评估。

MW182.2LogP-3.1HBD6HBA6RotB5TPSA121 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (LogP=-3.1)✗ REOS (MW=182, HBD=6)✗ Lead-like Ro3 (HBD=6, HBA=6, RotB=5)
属性评级
吸收(GI)
血脑屏障通透性
生物利用度(Daina 2017)
55%
CYP450概况CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS警告0
Brenk警告0
pKa (pH 7.4)7 (heuristic)
hERG(心脏毒性)✓ 否
P-gp底物
Ames致突变性✓ 否
DILI(肝毒性)
LogS(水溶性)
来源(ADMET方法学)
  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. Torrino S, Oldham WM, Tejedor AR et al.. (2025). "Mechano-dependent sorbitol accumulation supports biomolecular condensate.". Cell. https://doi.org/10.1016/j.cell.2024.10.048
  22. Jackstadt MM, Fowle-Grider R, Song MG et al.. (2025). "Intestine-derived sorbitol drives steatotic liver disease in the absence of gut bacteria.". Science signaling. https://doi.org/10.1126/scisignal.adt3549
  23. Lee JY, Tiffany CR, Mahan SP et al.. (2024). "High fat intake sustains sorbitol intolerance after antibiotic-mediated Clostridia depletion from the gut microbiota.". Cell. https://doi.org/10.1016/j.cell.2024.01.029
  24. Papatriantafyllou M. (2024). "Tackling sorbitol intolerance.". Nature reviews. Gastroenterology & hepatology. https://doi.org/10.1038/s41575-024-00921-4
  25. Yang Z, Qin J, Zhao L et al.. (2023). "Host Sorbitol and Bacterial Sorbitol Utilization Promote Clostridioides difficile Infection in Inflammatory Bowel Disease.". Gastroenterology. https://doi.org/10.1053/j.gastro.2023.02.046
  26. Ulloa JH, Bravo J, Moreno OY et al.. (2022). "Curación de úlceras venosas crónicas inducida con un hidrogel de aloe vera, sorbitol, alantoína y glicerol.". Journal of wound care. https://doi.org/10.12968/jowc.2022.31.LatAm_sup_6.27
  27. Ulloa JH, Bravo J, Moreno OY et al.. (2022). "Curación de úlceras venosas crónicas inducida con un hidrogel de aloe vera, sorbitol, alantoína y glicerol.". Journal of wound care. https://doi.org/10.12968/jowc.2022.31.LatAm_sup_6a.27
  28. Li Y, Huang H, Zhang X. (2022). "Identification of catabolic pathway for 1-deoxy-D-sorbitol in Bacillus licheniformis.". Biochemical and biophysical research communications. https://doi.org/10.1016/j.bbrc.2021.11.072
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  38. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  39. 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 ↗]
  40. 2020. "Structures, Biogenesis, and Biological Activities of Pyrano[4, 3-c]isochromen-4-one Derivatives from the Fungus Phellinus igniarius." https://doi.org/10.1021/NP060476H.S001. [DOI ↗]
  41. 2007. "Biological test on Schefflera glycosides and ginseng glycosides by radio-ligand receptor binding assays." Studies in Plant Science. https://doi.org/10.1016/S0928-3420(99)80012-3. [DOI ↗]
  42. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  43. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  44. Lutz Schneider. 2019. "Sorbitol Intolerance - Living Better with Sorbitol Intolerance." Independently Published.
  45. 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.
  46. ECHA. 2024. "REACH Guidance." European Chemicals Agency.
  47. Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179.
  48. Anonymous. 2008. "Phytochemistry research progress." Nova Biomedical Books.
🧪 溶液配制助手(Smart Prep) MolGod_PREP_2

输入您要制备的内容——我将生成SOP

示例如下——点击插入:
预设配方:
📚 科学文献概览 — CAS 50-70-4MolGod_LITHUB_MAIN
⭐ 关键发现(科学文献) 8 出版物
🏆 CAS 50-70-4 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.
  1. #1
    Torrino S, Oldham WM, Tejedor AR et al. (2025) · Cell
    重要性: 近期(2025) · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  2. #2
    Lee JY, Tiffany CR, Mahan SP et al. (2024) · Cell
    重要性: 近期(2024) · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  3. #3
    Jackstadt MM, Fowle-Grider R, Song MG et al. (2025) · Science signaling
    重要性: 近期(2025) · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  4. #4
    Yang Z, Qin J, Zhao L et al. (2023) · Gastroenterology
    重要性: 近期(2023) · open access
    SCORE 6.15 机制 Open Access DOI ↗ PubMed ↗
  5. #5
    Papatriantafyllou M (2024) · Nature reviews. Gastroenterology & hepatology
    重要性: 近期(2024)
    SCORE 4 机制 DOI ↗ PubMed ↗
  6. #6
    Ulloa JH, Bravo J, Moreno OY et al. (2022) · Journal of wound care
    重要性: 综述
    SCORE 3.6 综述 DOI ↗ PubMed ↗
  7. #7
    Ulloa JH, Bravo J, Moreno OY et al. (2022) · Journal of wound care
    重要性: 综述
    SCORE 3.6 综述 DOI ↗ PubMed ↗
  8. #8
    Li Y, Huang H, Zhang X (2022) · Biochemical and biophysical research communications
    重要性: 通过多标准评分选择(引用+近期性+主题+历史+开放获取)。
    SCORE 3.6 机制 DOI ↗ PubMed ↗
🔬 HPLC — 方法与参数 — CAS 50-70-4MolGod_HPLCHUB_MAIN
🔬 HPLC/GC方法 (2 方法)
📄
Automatic periodical negative air ions reduce postharvest decay and maintain texture and flavor quality of ‘Fuji’ apple during long-term cold storage
HPLCFood Chemistry: X202490% ✓OAResearch method (specificity, robustness)
色谱柱: NH2, 250 x 5.0 mm, 4.6 μm
相: comprised 85 % acetonitrile in water, flow rate at 1 mL min−1, oven temperature at…
检测: RID
流速: 1.00 mL/min
温度: 80.0 °C
Inj.: 20 μL
Zheng Y, Jiang Y, Yang X, Fu Z, Zhao Z, Li X, et al. Automatic periodical negative air ions reduce postharvest decay and maintain texture and flavor quality of ‘Fuji’ apple during long-term cold storage. Food Chemistry: X. 2024;24:101972. doi:10.1016/j.fochx.2024.101972
The aim of this study was to explore the effect of periodical negative air ions (NAI) on the quality of ‘Fuji’ apple fruit after treatment at 0, 30, 60, and 90 min every 4 weeks. NAI for 60 min decreased weight loss, mitigated decay, and maintained hardness of the apple fruit during the 40 weeks of storage. Treatment of fruits with NAI for 60 min enhanced the apple defense ability against pathogens by maintaining the cell wall integrity and improving the related-enzyme activities as well as accumulation of total phenols and flavonoids. Reverse-phase HPLC and solid-phase microextraction GC–MS analysis showed that NAI treatment for 60 min increased the levels of fructose, sucrose, sorbitol, malic acid and volatiles, such as 2-hexenal, 2-methylbutyl acetate, hexyl acetate, and ethyl butanoate. Taken together, NAI is promising for improving the quality ‘Fuji’ apples during the cold storage.
‘Fuji’ applePostharvest decayFlavor qualityNegative air ionsDefense-related enzyme
📄
Lipase-Catalyzed Production of Sorbitol Laurate in a “2-in-1” Deep Eutectic System: Factors Affecting the Synthesis and Scalability
HPLCMolecules202191% ✓CC-BYResearch method (specificity, robustness)
色谱柱: C18, 54 x 12 mm
相: , solvent A, was water and solvent B was acetonitrile
检测: ELSD
流速: 1.00 mL/min
温度: 50.0 °C
Inj.: 195 μL
Gradient: such as 2nd solvent percentage started at 0% for 1.5…
Delavault A, Opochenska O, Laneque L, Soergel H, Muhle-Goll C, Ochsenreither K, et al. Lipase-Catalyzed Production of Sorbitol Laurate in a “2-in-1” Deep Eutectic System: Factors Affecting the Synthesis and Scalability. Molecules. 2021;26:2759. doi:10.3390/molecules26092759
Surfactants, such as glycolipids, are specialty compounds that can be encountered daily in cleaning agents, pharmaceuticals or even in food. Due to their wide range of applications and, more notably, their presence in hygiene products, the demand is continuously increasing worldwide. The established chemical synthesis of glycolipids presents several disadvantages, such as lack of specificity and selectivity. Moreover, the solubility of polyols, such as sugars or sugar alcohols, in organic solvents is rather low. The enzymatic synthesis of these compounds is, however, possible in nearly water-free media using inexpensive and renewable building blocks. Using lipases, ester formation can be achieved under mild conditions. We propose, herein, a “2-in-1” system that overcomes solubility problems, as a Deep Eutectic System (DES) made of sorbitol and choline chloride replaces either a purely organic or aqueous medium. For the first time, 16 commercially available lipase formulations were compared, and the factors affecting the conversion were investigated to optimize this process, owing to a newly developed High-Performance Liquid Chromatography-Evaporative Light Scattering Detector (HPLC-ELSD) method for quantification. Thus, using 50 g/L of lipase formulation Novozym 435® at 50 °C, the optimized synthesis of sorbitol laurate (SL) allowed to achieve 28% molar conversion of 0.5 M of vinyl laurate to its sugar alcohol monoester when the DES contained 5 wt.% water. After 48h, the de novo synthesized glycolipid was separated from the media by liquid–liquid extraction, purified by flash-chromatography and characterized thoroughly by one- and two-dimensional Nuclear Magnetic Resonance (NMR) experiments combined to Mass Spectrometry (MS). In completion, we provide initial proof of scalability for this process. Using a 2.5 L stirred tank reactor (STR) allowed a batch production reaching 25 g/L in a highly viscous two-phase system.
glycolipidsugar alcoholesterbiosynthesisoptimizationunconventional media
📈 方法验证(ICH Q2)

无验证数据。请联系方法作者。

参数依据: ICH Q2(R2) ↗

📋 方法比较
技术 色谱柱 分析时间 检测 流动相 来源
HPLC NH2 RID comprised 85 % acetonitrile in water, flow rate at… DOI ↗
HPLC C18 ELSD , solvent A, was water and solvent B… DOI ↗
🔧 HPLC/GC故障排除
宽峰 / 拖尾
原因: 色谱柱磨损、流动相pH值不当、色谱柱过载、死体积
解决方案: 更换色谱柱,检查缓冲液pH值(±0.2),减少进样体积,检查接头
基线漂移
原因: 流动相污染、梯度问题、温度不稳定
解决方案: 对流动相脱气,0.22 µm过滤,稳定色谱柱温度,冲洗系统
无峰
原因: 波长错误,分析物未洗脱,热分解,相错误
解决方案: 检查λmax,延长梯度,降低温度,更换流动相
鬼峰
原因: 系统污染、残留、样品瓶污染
解决方案: 清洗系统(甲醇/水),使用新小瓶,进样空白
回收率低
原因: 吸附到壁上、提取不足、分解
解决方案: 添加内标,硅烷化玻璃器皿,优化萃取,检查稳定性

来源: Snyder, Kirkland & Dolan ↗, Waters ↗

完整HPLC方法指南 同行评审

分子特定场景、故障排除和文献参考

Molecular Predictor

The predicted parameters for this molecule (CAS 50-70-4) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
-6.55 min
Range: 0.5 – -8.52
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
= 2.745 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.

化学家的真实问题

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.

我们的解决方案

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

交互式计算器

Deep Education

理解流动相化学

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:

常见问题

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

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

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

Dla logP=-3.1 rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=182.17, CAS 50-70-4) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

Gradient Problem From The Lab

Identyfikacja unknown impurity peak

Spec limit 0.1%, you see an unknown peak at 0.15%. HRMS gives m/z 287.1123. How to proceed (MS/MS, NMR prep, synthesis)?

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.

常见问题

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

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (logP=-3.1) → szacunkowe Rt=-6.55 min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

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

Source: Snyder Seminar

Column Choice Dilemma

What to set on the DAD for an unknown compound?

You do not know λ_max. The DAD covers 200–800 nm. Set it wide or narrow? Use bandwidth 4 or 16 nm?

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

常见问题

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

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=182.17 (CAS 50-70-4) use a standard C18 100 Å column.

Source: Phenomenex Guide

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

Detection Gotcha

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.

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

Stability program — 18 timepoints × 6 batches

New API. 3 conditions (25°C/60%, 30°C/65%, 40°C/75%) × 6 timepoints × 6 batches = 324 injections/quarter.

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

常见问题

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (CAS 50-70-4) 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

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

Prep Mistakes That Ruined The Run

Eksport chromatogramu do raportu

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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

事后分析 — 真实失败案例 经验教训

真实化学家的失误 — 发生了什么、什么有帮助、要避免什么。

10 columns in 2 months — wrong filter

Marta K., QC supervisor, pharma company 2025-02-10 Poziom 4/5
发生了什么:

Q1 audit: column cost +340% vs Q4. QA blamed the lab. Investigation: a new operator was using a 0.45 μm filter instead of 0.22 μm. Microparticles got through the guard and were killing the main columns by the 100th injection.

💡 Lekcja:

The filter SOP must be WRITTEN and checked every batch. 0.22 μm is the standard per USP . Cost of the error: 10 columns × 1800 PLN = 18,000 PLN + audit finding.

Peak tailing ruined my results

Anna K., PhD student, Warszawa 2024-03 Poziom 3/5
发生了什么:

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.

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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 50-70-4). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
🧪
N-Hexyl alcohol
Ta sama kategoria · Ta sama kategoria produktu
2-Methyl-1,3-Propanediol (MPO)
Ta sama kategoria · Ta sama kategoria produktu
PEG (350/400/600/800/1000/2000)
Ta sama kategoria · Ta sama kategoria produktu
PPG (400/700/1000/2000/3000/4000)
Ta sama kategoria · Ta sama kategoria produktu
1,1′-Oxydi-2-propanol
Ta sama kategoria · Ta sama kategoria produktu
📄 分析证书(CoA) CAS 50-70-4 MolGod_COA_2

数据库中无此产品的证书。

📚 科学参考文献(芝加哥作者-日期格式)——点击展开

批次管理与实验室认证标准——13个独立来源(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. [链接 ↗] — 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. [链接 ↗] — 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. [链接 ↗] — 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. [链接 ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [链接 ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [链接 ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [链接 ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [链接 ↗] — 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. [链接 ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [链接 ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [链接 ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [链接 ↗] — 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. [链接 ↗] — Excipient-grade CoA standard for non-API ingredients
🧮 Ceny hurtowe (B2B)MolGod_BULK_1

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扩展参考文献 (5)

  1. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. 1988. "Sorbitol see Charcoal/sorbitol." Reactions 191 (1): 10-10. https://doi.org/10.1007/bf03278385. 链接 [访问日期: 2026-09-22] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_r4012_01_01. 链接 [访问日期: 2026-09-22] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Sorbitol.". https://doi.org/10.31003/fcc_f100597_05_01. 链接 [访问日期: 2026-09-22] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_r4012_01_02. 链接 [访问日期: 2026-09-22] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Sorbitol.". https://doi.org/10.31003/uspnf_m77640_40101_01. 链接 [访问日期: 2026-09-22] CC0 (metadata)
数据来自PubChem来源: PubChem (NIH) · ChEMBL
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📚 参考文献(综合书目,芝加哥作者-日期格式) 120 条目

以上折叠面板中针对CAS号50-70-4引用的所有科学来源。格式: 《芝加哥格式手册》第17版,作者-日期系统.

🗄️ 科学数据库

  1. NIST. n.d. NIST Chemistry WebBook: CAS 50-70-4. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=50-70-4.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 50-70-4. 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 50-70-4. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=50-70-4.

📐 标准/指南

  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.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  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.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 书籍

  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.

📄 科学文章(同行评审)

  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.

🌐 网站

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  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
  4. European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
  5. ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
  6. ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
  7. United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
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  17. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
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