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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
from 21 AUG to 17 SEP 2019
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)
Version / remarks:
1995
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
2008
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Version / remarks:
1996
Deviations:
no
GLP compliance:
no
Type of method:
flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
methyl {4,6-diamino-2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}carbamate compd with dimethylsulfoxide
EC Number:
818-416-3
Cas Number:
1438425-69-4
Molecular formula:
C19H16F2N8O2*2C2H6OS
IUPAC Name:
methyl {4,6-diamino-2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}carbamate compd with dimethylsulfoxide
Test material form:
solid

Study design

Analytical method:
liquid chromatography
mass spectrometry

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
2.42
Temp.:
20 °C
pH:
7
Details on results:
The partition coefficient was calculated based on the results of analytical determination of test item. The log Pow was claculated for each run.
As the difference of the three test results was less than +/- 0.3 log units the test is considered to be valid.
The logarithmic partition coefficient (n-octanol/water) was equal to 2.42 using the shake flask method at 20 +/- 0.9°C and pH 7.0.

Any other information on results incl. tables

Table 1: Calculated log Pow of BAY 1021189 roh

 Amount test item          
  Sample  Measured [mg]  Nominal [mg]  % nominal  c(ow)/c(w) *  log Pow
 1 3694  3592 103 260.2022  2.42
 2 3671 3592  102  273.4314  2.44
 3 2296 2335  98  262.0087  2.42
 4 2338  2335  100 269.0998 2.43 
 5 4565  4670  98  264.1641  2.42 
 6  4508 4670  97 263.0374  2.42 
       Mean:**  265.3239  2.42
       Standard deviation:  4.9756

 

* exact values calculated using exact raw data

* calculated from exact values

Applicant's summary and conclusion

Conclusions:
The logarithmic partition coefficient of BAY 1021189 roh was determined to be 2.42 at 20 +/- 0.9°C at pH 7.0.
Executive summary:

In a non-GLP study performed according to OECD TG 107 the partition coefficent of BAY 1021189 roh between n-octanol and water was determined using the shake flask method.

To this three different samples in duplicate of n-octanol and buffer pH 7 containing test item (20 mL each, 26 mL n-octanol and 13 mL buffer or 13 mL n-octanol and 26 mL buffer) were shaken and allowed to separate.

Test item content in the different phases was analyed by LC-MS/MS.

From the results of the study, a logarithmic partition coefficient of 2.42 at 20°C and pH 7.0 was determined.