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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
22 July - 01 October 2015
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
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
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Batch n°: A14JB3422
- Analytical purity: 93.3%
- Expiration date: 30 September 2016
- Storage condition: at room temperature
Analytical method:
high-performance liquid chromatography
photometric method
Key result
Type:
log Pow
Partition coefficient:
2.2
Temp.:
20 °C
pH:
6.7
Details on results:
Calculation method
Calculation of the Pow:
The Pow of the test item was calculated to be 46.8 (log Pow 1.67) using the Rekker calculation method.
Calculation of pKa values:
No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithmic range of 1 - 14 were calculated. The test was therefore performed at pH 7.

Preliminary test
The content of the test item dissolved in the n-octanol sample after 3 centrifugation steps was 34.9 g/L. Which means that almost all test item had dissolved.

Main study
The analysed concentration of the stock solution was 3.93 g/L. Based on this, the nominal quantity of the test item in the test samples was 7.9 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.

No test item was detected in the pre-treated samples from the blank mixture.

 Ratio n-octanol:water (v:v)   Analysed concentration
 n-octanol (g/L)  water (g/L)
 Pow Pow (mean)  log Pow     pH     
 1:1 1.30 0.00703 1.8E2 1.4E2  2.3  6.7
 1:1 1.32 0.0151 8.8E1   1.9  6.7
 1:2 1.87 0.0106 1.8E2 1.5E2  2.2 6.7
 1:2 1.83 0.0138 1.3E3    2.1  6.7
 2:1 0.966 0.00533 1.8E2 1.8E2  2.3  6.7
 2:1 0.936 0.00530 1.8E2    2.2  6.7
 Mean     1.6E2    2.2  
 Standard deviation     3.9E1      
Conclusions:
The shake flask method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-119717-AAA (T001036). The Pow value of the test item at 20°C was 1.6E+02. This corresponds to a log Pow value of 2.2.

Description of key information

The partition coefficient (Pow) of T001036 was determined by using the shake flask method at pH 7 in a GLP study according to OECD Guideline 107, EU Method A.8. and EPA OPPTS 830.7550. The Pow value of the test item at 20°C was 1.6E+02. This corresponds to a log Pow value of 2.2.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.2
at the temperature of:
20 °C

Additional information