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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:
26 September 2015 - 21 January 2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
no
Qualifier:
according to
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 M14KB4863
Test item storage conditions: At room temperature
Stable under storage conditions until 10 November 2017 (retest date)
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
7.5
pH:
ca. 7
Remarks on result:
other: Column temperature was 35°C.
Remarks:
Result was extrapolated from the calibration curve.
Details on results:
Calculation method:
The Pow of the test item was calculated to be 8.3 E7 (log Pow 7.92) using the Rekker calculation method.

Calculation of pKa values
The test item does not contain acidic or basic groups and is therefore in its non-ionised form at pH 1-14.

HPLC method
In the chromatogram of the test solution, one test item peak was observed.
The calibration curve of the log k’ of the reference substances is seen as function of log Pow. The equation of the regression line was: log k’ = 0.298 x log Pow – 0.632 (r = 0.998, n = 14).
Conclusions:
The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-39453193-AAA (T003063).

The Pow of the test item at circumneutral pH was calculated by extrapolation of the calibration curve to be 3.4E+07 which corresponds to a log Pow
of 7.5 (log Pow of reference substance at the upper side of the calibration curve was 7.2).

Description of key information

The partition coefficient of T003063 was determined in a GLP study performed according to OECD Guideline 117, EU Method A.8. and EPA OPPTS 830.7570 (Klimisch 1, Brekelmans, 2016).

The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-39453193-AAA (T003063). The Pow of the test item at neutral pH was 3.4E+07. This corresponds to a log Pow of 7.5. This value was obtained by extrapolation from the calibration curve (log Pow of the reference substance at the upper side of the calibration curve was 7.2).

Key value for chemical safety assessment

Log Kow (Log Pow):
7.5

Additional information