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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:
15 June 2016 - 12 May 2017
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:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Batch n°: A15JB2997
- Analytical purity: 97.5% (GC chromatographic purity)
- Expiration date: 2016-10-21
- Storage condition: at room temperature
Analytical method:
high-performance liquid chromatography
photometric method
Key result
Type:
log Pow
Partition coefficient:
3.3
pH:
7
Remarks on result:
other: main component
Remarks:
The temperature was not mentioned
Type:
log Pow
Partition coefficient:
1.5
pH:
7
Remarks on result:
other: One of the main degradation products
Remarks:
The temperature was not mentioned
Type:
log Pow
Partition coefficient:
2.7
pH:
7
Remarks on result:
other: One of the main degradation products
Remarks:
The temperature was not mentioned
Type:
log Pow
Partition coefficient:
2.8
pH:
7
Remarks on result:
other: One of the main degradation products
Remarks:
The temperature was not mentioned
Details on results:
Calculation method
Calculation of the Pow: The Pow of the test item was calculated to be 2.4 E3 (log Pow 3.4) using the Rekker calculation method.
Calculation of the pKa: No pKa values for acidic and basic groups in the logarithm range of 1-14 were calculated.

Main study
In the chromatogram of the test solution, one major peak and several small test item peaks were observed.
The results of the HPLC method show the calibration curve of the log k’ of the reference substances as function of log Pow. The equation of the regression line was: log k’ = 0.336 x log Pow – 0.802 (r = 0.994, n = 12).

Degradation products
In the chromatogram of the test solution, four major peaks and several small test item peaks were observed.
The results of the HPLC method show the calibration curve of the log k’ of the reference substances as function of log Pow. The equation of the regression line was: log k’ = 0.332 x log Pow – 0.799 (r = 0.994, n = 12).
Conclusions:
The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-118872-AAA (T000749).

The Pow value of the test item at pH 7 was 2.2 x 10³ for the main component (97.5% area) of the test item. This corresponds to a log Pow value of 3.3.

Description of key information

The partition coefficient of T000749 was determined in a GLP study performed according to OECD Guideline 117, EU Method A.8. and EPA OPPTS 830.7570 (K1, Reingruber, 2017).

The HPLC method at pH 7 was applied for the determination of the partition coefficient (Pow). The Pow value of the test item was determined to be 2.2 x 10³ for the main component. This corresponds to a log Pow value of 3.3.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.3

Additional information