Registration Dossier

Diss Factsheets

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:
2018
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).