Registration Dossier
Registration Dossier
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EC number: 844-009-5 | CAS number: 167173-85-5
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- other: shake flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (3S,6S,7R,8R)-8-benzyl-3-(3-hydroxy-4-methoxypyridine-2-amido)-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate
- Cas Number:
- 167173-85-5
- Molecular formula:
- C26H30N2O9
- IUPAC Name:
- (3S,6S,7R,8R)-8-benzyl-3-(3-hydroxy-4-methoxypyridine-2-amido)-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate
Constituent 1
- Specific details on test material used for the study:
- Substance name: X642188
Lot #: SYN-FS08353-048 (TSN303567)
Purity: 99%
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- Pow
- Partition coefficient:
- 3 480
- Temp.:
- 20 °C
- pH:
- 5
- Key result
- Type:
- Pow
- Partition coefficient:
- 4 180
- Temp.:
- 20 °C
- pH:
- 7
- Key result
- Type:
- Pow
- Partition coefficient:
- 26 600
- Temp.:
- 20 °C
- pH:
- 9
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.5
- Temp.:
- 20 °C
- pH:
- 5
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.6
- Temp.:
- 20 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Temp.:
- 20 °C
- pH:
- 9
Applicant's summary and conclusion
- Conclusions:
- The following values for the octanol/water partition coefficient, Pow, of the test substance were determined:
pH 5 buffer solution: 3480 ± 200 (log10 Pow = 3.5 ± 0.03)
pH 7 buffer solution: 4180 ± 390 (log10 Pow = 3.6 ± 0.04)
pH 9 buffer solution: 26600 ± 1600 (log10 Pow = 4.4 ± 0.03) - Executive summary:
A study was performed to determine the octanol/water partition coefficient of the test substance by the shake flask method.
The test was undertaken to comply with the requirements of the European Regulation (EC) No 1107/2009 and the U. S. Environmental Protection Agency, Office of Prevention, Pesticides and Toxic Substances (OPPTS) Series 830, Product Properties Test Guidelines.
The partition coefficient was determined at 20°C by the shake flask method at pH 5, 7 and 9.
The following values for the octanol/water partition coefficient, Pow, of the test substance were determined:
pH 5 buffer solution: 3480 ± 200 (log10 Pow = 3.5 ± 0.03)
pH 7 buffer solution: 4180 ± 390 (log10 Pow = 3.6 ± 0.04)
pH 9 buffer solution: 26600 ± 1600 (log10 Pow = 4.4 ± 0.03)
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