Registration Dossier
Registration Dossier
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EC number: 807-112-6 | CAS number: 1393708-17-2
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2014-08-07 to 2014-10-11
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 014
- Report date:
- 2014
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- (1995)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- (2008)
- Principles of method if other than guideline:
- Based on a preliminary test, the n-octanol/water partition coefficient was calculated from the solubilities of the test substance in the pure solvents water and n-octanol. The solubilities of pyridiniumsulfonate in water and n-octanol were determined according to OECD 105 and EC A.6. The partition coefficient was calculated based on the measured solubilities.
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- consilab Gesellschaft für Anlagensicherheit mbH, Industriepark Höchst, G830/G840, 65926 Frankfurt am Main (Germany)
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 3-(diethylcarbamoyl)-1-(3-sulfonatopropyl)pyridin-1-ium
- EC Number:
- 807-112-6
- Cas Number:
- 1393708-17-2
- Molecular formula:
- C13H20N2O4S
- IUPAC Name:
- 3-(diethylcarbamoyl)-1-(3-sulfonatopropyl)pyridin-1-ium
- Test material form:
- other: solid
- Details on test material:
- - Name of test material (as cited in study report): Pyridiniumsulfonate
- Physical state: white solid
- Analytical purity: 99.8% (HPLC)
- Impurities (identity and concentrations): N,N-Diethyl-nicotinamid <0.02%
- Purity test date: 2014-02-19
- Lot/batch No.: CHZT000001
- Expiration date of the lot/batch: 2016-02
- Storage condition of test material: room temperature (-5 - + 40°C), in a closed container and dry
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Temp.:
- 20 °C
- Remarks on result:
- other: log Pow=-3.4
Applicant's summary and conclusion
- Conclusions:
- The n-octanol/water partition coefficient (log Pow) of pyridiniumsulfonate calculated based on measured individual solubilities of the test item in water and n-octanol was determined to be -3.4 at 20°C.
- Executive summary:
According to OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method, 1995) and EU Method A.8 (Partition Coefficient; 2008) the n-octanol/water partition coefficient can be estimated in a preliminary test from the individual solubilities of the test item in water and n-octanol. Solubilities of 859.9 g/L in water and 320.4 mg/L in n-octanol (at 20°C each) were found by HPLC measurements for pyridiniumsulfonate in studies conducted according to EU Method A.6 (Water Solubility; 2008) and OECD Guideline 105 (Water Solubility; 1995) (see Chapter 4.8). Based on the measured solubilities, the n-octanol/water partition coefficient (log Pow) was calculated to be -3.4 at 20°C.
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