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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2019-01-15 to 2019-02-08
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:
5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine-3-carbonitrile
EC Number:
811-889-7
Cas Number:
1350653-26-7
Molecular formula:
C14 H8 F2 N4
IUPAC Name:
5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine-3-carbonitrile
Test material form:
solid

Study design

Analytical method:
mass spectrometry

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
3.28
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 Fluorpyridonitril was determined to be 3.28 using the shake flask method at 20 ± 0.4°C and pH 6.0 ± 0.3.

Applicant's summary and conclusion

Conclusions:
The logarithmic partition coefficient (n octanol/water) of Fluorpyridonitril was determined to be 3.28 using the shake flask method at 20 ± 0.4°C and pH 6.0 ± 0.3.
Executive summary:

Title: Fluorpyridonitril: Determination of the Partition Coefficient (n-Octanol/Water) by 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.

 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.

 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 3.28 using the shake flask method at 20 ± 0.4°C and pH 6.0 ± 0.3.

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

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