Registration Dossier
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EC number: 618-312-6 | CAS number: 898566-17-1
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (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 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).
Reference
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
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