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Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Aug 27, 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Specific details on test material used for the study:
- Test item name: E stage 3 intermediate
Chemical name: 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methylpyrimidine-2,4(1H,3H)-dione 2-hydroxybenzoate (1:1)
CAS: 1821300-84-8
Purity: 97.4%
Batch no.: BO1801B009
Expiration date: 2019-02-05
Physical status: white powder
Storage conditions: Store at room temperature
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- Pow
- Partition coefficient:
- 53.7
- Temp.:
- 30 °C
- pH:
- 3
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.73
- Temp.:
- 30 °C
- pH:
- 3
- Details on results:
- Average retention times:
Thiourea: 1.670 min
Aniline: 2.308 min
4-Methoxyphenol: 3.200 min
Phenol: 3.771 min
Nitrobenzene: 7.158 min
Methyl Benzoate: 11.206 min
Ethyl Benzoate: 22.236 min
Test Item: 5.388 and 5.389 min
The regression equation of the reference substances of lgk versus lgPow was Y=0.9107x-1.228 (R=0.9969)
The capacity factor k of the test item was calculated by retention time. The lg k of the test item was brough into regression equation Y= 0.9107x-1.2288 (R=0.9969). The values of lgPow of the test item was 1.73 and 1.73, the Pow value was 53.7 (pH=3)
Applicant's summary and conclusion
- Conclusions:
- Based on the test results, the Pow of E Stage 3 intermediate was 53.7, lgPow was 1.73 (pH = 3.0).
- Executive summary:
The Partition Coefficient (n-octanol/water) of E Stage 3 intermediate was determined compatible with the Priciples of OECD guidelines for Testing of Chemicals No. 117 'Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method'. Based on the test results, the Pow of E Stage 3 intermediate was 53.7, lgPow was 1.73 (pH = 3.0).
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