Registration Dossier

Administrative data

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2019-05-24 to 2019-06-17
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 105 (Water Solubility)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7840 (Water Solubility)
Deviations:
no
GLP compliance:
no
Type of method:
flask method

Test material

Constituent 1
Chemical structure
Reference substance name:
2-[5-fluoro-1-(2-fluorobenzyl)-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-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidine-4,5,6-triamine
Test material form:
solid

Results and discussion

Water solubilityopen allclose all
Key result
Water solubility:
4.5 mg/L
Conc. based on:
test mat.
Loading of aqueous phase:
2 g/L
Incubation duration:
>= 24 - <= 72 h
Temp.:
20 °C
pH:
9
Remarks on result:
other: The samples for the pH 9 approach showed a very slight increase in concentration over time. The OECD guideline demands a deviation below 15%, which is reached for the 48 h and 72 h incubation times. The average value from these as given as result here.
Key result
Water solubility:
3.6 mg/L
Conc. based on:
test mat.
Loading of aqueous phase:
2 g/L
Incubation duration:
>= 24 - <= 72 h
Temp.:
20 °C
pH:
7
Key result
Water solubility:
375 mg/L
Conc. based on:
test mat.
Loading of aqueous phase:
2 g/L
Incubation duration:
>= 24 - <= 72 h
Temp.:
20 °C
pH:
4

Applicant's summary and conclusion

Executive summary:

Title: Fluortrisamin: Determination of the Water Solubility at pH 4, 7 and 9

Purpose:

The purpose of this study was to evaluate the solubility of the test item in water which is specified by the saturation mass concentration of the test item in water at a specified temperature.

Guidelines/Recommendations:

This study was based on the procedures indicated by the following internationally recognized documents:

OECD Guidelines for Testing of Chemicals, Guideline No.105, ”Water Solubility”; adopted July 27, 1995

Commission Regulation (EC) No 440/2008, Annex, Part A, Methods for the determination of physico-chemicals properties, A6 "Water Solubility", May 2008

Product Properties Test Guideline of the United States Environment Protection Agency (EPA), OPPTS 830.7840 Water Solubility: Column Elution Method; Shake Flask Method, March 1998

Results:

The water solubility of the test item was determined using the shake flask method. The saturation mass concentrations of the test item were determined using LC-MS/MS.

The results showed no tendency to increase and met all validity criteria, therefore the study is considered to be valid.

Corresponding to the analyses the water solubility was determined to be

37.5 mg/L at pH 4

3.6 mg/L at pH 7

4.5 mg/L at pH 9

at a temperature of 20 ± 0.5 °C.

This study is classified acceptable and satisfies the guideline requirements for water solubility studies.