1H-Pyrazolo[3,4-b]pyridine-3-carboximidamide, 5-fluoro-1-[(2-fluorophenyl)methyl]-

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2019-05-17 to 2019-06-24

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:

2020

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Test guideline 3

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

Test material information

Constituent 1

Reference substance name:

[amino({5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl})methylidene]azanium chloride

EC Number:

811-931-4

Cas Number:

1350653-27-8

Molecular formula:

C14 H12 Cl F2 N5

IUPAC Name:

[amino({5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl})methylidene]azanium chloride

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:

-0.46

Temp.:

20 °C

pH:

6.9

Applicant's summary and conclusion

Conclusions:

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 -0.46 using the shake flask method at 20±0.3°C and pH 6.9.

Executive summary:

Title:

Fluoroamidine Hydrochloride: Determination of the Partition Coefficient (n-Octanol/Water) by the Shake Flask Method at pH 7

 

Purpose:

The purpose of the study is to determine the partition coefficient of the test item between n-octanol and water using the shake flask method at pH 7.

 

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.

 

Method:

Shake flask method at 20°C and pH 7

 

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 - 0.46     using the shake flask method at 20 ± 0.3°C and pH 6.9. This study is classified acceptable and satisfies the guideline requirements for partition coefficient studies.