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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2019-05-24 to 2019-06-18
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2019
Report date:
2019

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Deviations:
no
GLP compliance:
no
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
2-{5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidine-4,5,6-triamine
EC Number:
811-934-0
Cas Number:
1350653-30-3
Molecular formula:
C17 H14 F2 N8
IUPAC Name:
2-{5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidine-4,5,6-triamine
Test material form:
solid

Study design

Analytical method:
high-performance liquid chromatography
mass spectrometry

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
2.83
Temp.:
20 °C
pH:
6
Details on results:
The partition coefficient was calculated based on the results of the analytical determination. The test item content was determined by LC-MS/MS. The log Pow was calculated for each run.
The difference between the three different test variants value was less than the given  0.3 log units. Therefore, the study is considered to be valid.
According to this study the logarithmic partition coefficient (n octanol/water) of the test item was determined to be 2.83 using the shake flask method at 20 ± 0.7°C and pH 6.1 ± 0.1.

Applicant's summary and conclusion

Executive summary:

Title: Fluortrisamin: Determination of the Partition Coefficient (n-Octanol/Water) by the Shake Flask Method

 

Purpose:

The purpose of the study was to determine the partition coefficient of the test item between n-octanol and water using the shake flask method.

 

Guidelines /Recommendations

This study was based on the procedures indicated by the following internationally accepted methods:

Organization for Economic Co-operation and Development (OECD), OECD Guidelines for Testing of Chemicals, Guideline No.107:”Partition coefficient (n-octanol/water), Shake Flask Method”, adopted July 27, 1995

Commission Regulation (EC) No.440/2008, Annex, Part A, Methods for the determination of physico-chemical properties, A.8”Partition coefficient”, 2008

Product Properties Test Guideline OPPTS 830.7550 of the United States Environment Protection Agency (EPA), August 1996.

 

Conclusion:

The partition coefficient was calculated based on the results of the analytical determination. The test item content was determined by LC-MS/MS. The log Pow was calculated for each run.

The difference between the three different test variants value was less than the given ± 0.3 log units. Therefore, the study is considered to be valid.

According to this study the logarithmic partition coefficient (n-octanol/water) of the test item was determined to be 2.83 using the shake flask method at 20 ± 0.7°C and pH 6.1 ± 0.1.

This study is classified acceptable and satisfies the guideline requirements for partition coefficient studies.