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Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
04 September - 24 December 2015
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2016

Materials and methods

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

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder
Details on test material:
- Name of test material (as cited in study report): T001624
- Physical state: solid
- Appearance: white powder
- CAS: 132961-05-8
- Molecular formula: C23H28F2N4O2
- Molecular weight: 430.5 g/mol
Specific details on test material used for the study:
- Batch n°: I14LC5175
- Analytical purity: 100.0%
- Expiration date: 11 December 2020
- Storage condition: at room temperature

Study design

Analytical method:
high-performance liquid chromatography
mass spectrometry

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
0.6
Temp.:
20 °C
pH:
6.9
Type:
log Pow
Partition coefficient:
2.1
Temp.:
20 °C
pH:
>= 10.3 - <= 10.4
Details on results:
Calculation method:
The Pow of the test item was calculated to be 7.24 E+03 (log Pow 3.86) using the Rekker calculation method.

Main study at pH 7:
The analysed concentration of the stock solution was 0.0881 g/L. Based on this, the nominal quantity of the test item in the test samples was 0.176 mg. The recoveries were determined according to this value. The log Pow values were within the criterion range of ± 0.3 log units. Based on this, the Pow and log Pow of the test item is given as the mean value of all measurements. A small response at the retention time of the test item was detected in the pretreated samples from the blank mixture. This was probably caused by carry over since a similar response was observed in the analytical blank. It was considered negligible, as the responses were far below the LOQ. Detailed results are given in the table in the field 'Any other information on results incl. tables'. This value is considered as key value since the pH lies within the environmentally relevant range.

Main study at pH 11:
The analysed concentration of the stock solution was 0.106 g/L. Based on this, the nominal quantity of the test item in the test samples was 0.212 mg. The recoveries were determined according to this value. The log Pow values were within the criterion range of ± 0.3 log units. Based on this, the Pow and log Pow of the test item is given as the mean value of all measurements. A small response at the retention time of the test item was detected in the pretreated samples from the blank mixture. This was probably caused by carry over since a similar response was observed in the analytical blank. It was considered negligible, as the responses were far below the LOQ.

Any other information on results incl. tables

 Ratio n-octanol:water (v:v)   Analysed concentration
 n-octanol (g/L)  water (g/L)
 Pow Pow (mean)  log Pow     pH     
 1:1  0.0203  0.00592  3.4  3.9  0.5  6.9
 1:1  0.0249  0.00582  4.3    0.6  6.9
 1:2  0.0297  0.00717  4.1  3.9  0.6  6.9
 1:2  0.0280  0.00752  3.7    0.6  6.9
 2:1  0.0201  0.00499  4.0  3.9  0.6  6.9
 2:1  0.0186  0.00498  3.7    0.6  6.9
 Mean      3.9    0.6  
 Standard deviation      3.2E-1      

Recovery was between 89 and 105%.

Applicant's summary and conclusion

Conclusions:
The shake flask method at pH 7 and pH 11 was applied for the determination of the partition coefficient (Pow) of JNJ-7941726-AAA (T001624).

The Pow value of the test item at 20°C was 3.9 at pH 7 and 1.2E+02 at pH 11. This corresponds to a log Pow value of 0.6 at pH 7 and 2.1 at pH 11.