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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:
23 November 2016 to 17 March 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
other: EU method A.24 (Partition coefficient - HPLC method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Batch n°: I16CB1581
- Analytical purity: 98.61 %
- Expiration date: 2019-04-04
- Storage condition: at room temperature
Analytical method:
high-performance liquid chromatography
photometric method
Key result
Type:
log Pow
Partition coefficient:
5.5
pH:
7
Remarks on result:
other: The temperature of the reference substances was not reported but assumed room temperature
Details on results:
Calculation method
The Pow of the test item was calculated to be 4.2 E7 (log Pow 7.6) using the Rekker calculation method.

No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.

Main study
The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-39453349-AAA (T003066).
In the chromatogram of the test solution, one test item peak was observed.
The equation of the regression line was: log k’ = 0.320 x log Pow – 0.734 (r = 0.995, n = 12).
The Pow and log Pow value of the test item at neutral pH were determined to be 3.4 x 10^5 and 5.5 respectively

Conclusions:
The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-39453349-AAA (T003066).

The Pow value of the test item at neutral pH was 3.4 x 10^5 . This corresponds to a log Pow value of 5.5

Description of key information

The partition coefficient of T003066 was determined in a GLP study performed according to OECD Guideline 117, EU Method A.24 and EPA OPPTS 830.7570 (K1, Reingruber 2017).

The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow). The Pow value of the test item was 3.4 x 10^5 . This corresponds to a log Pow value of 5.5

Key value for chemical safety assessment

Log Kow (Log Pow):
5.5
at the temperature of:
20 °C

Additional information

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