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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:
28 December 2015 - 25 April 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)
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Remarks:
and the Rekker calculation method (preliminary estimation)
Specific details on test material used for the study:
- Batch n°: I15FC2164
- Analytical purity: 102.2% (HPLC assay)
- Expiration date: 23 June 2017
- Storage condition: at room temperature
Analytical method:
high-performance liquid chromatography
photometric method
Key result
Type:
log Pow
Partition coefficient:
2.8
pH:
7
Remarks on result:
other: T not determined
Details on results:
Calculation method
Calculation of log Pow: The Pow of the test item was calculated to be 6.2 E+2 (logPow 2.8) using the Rekker calculation method.
Calculation of pKa values: A pKa value of 1.52 was calculated for the basic group PYRIMIDINIUM.

Main study at neutral pH
In the chromatogram of the test solution, one test item peak was observed. The equation of the regression line was log k’ = 0.464 x log Pow – 0.669 (r = 0.997, n = 12).

Results - neutral pH:

 Substance  tr,1 (min)  tr,2 (min) Mean tr (min)  logPow
 Formamide (t0 )  0.657 0.679  0.668  
 Benzylalcohol  1.110  1.122    1.1
 Nitrobenzene  1.657  1.679    1.9
Toluene  3.724  3.791    2.7
 1,4 -Dichlorobenzene  6.247  6.362    3.4
 Biphenyl  10.784  11.034    4.0
 1,2,4 -Trichlorobenzene  12.081  12.378    4.2
 Test item  3.451  3.622  3.537  2.8
Conclusions:
The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-4754724-AAA (T002488).
The Pow value of the test item was 6.4E2 at neutral pH (unionised form).
This corresponds to a log Pow value of 2.8.

Description of key information

The partition coefficient of T002488 was determined in a GLP study performed according to OECD Guideline 117, EU Method A.8. and EPA OPPTS 830.7570 (Klimisch 1, Reingruber, 2016).

The HPLC method was applied for the determination of the partition coefficient (Pow) of T002488. The Pow value of the test item was 6.4E2 at neutral pH. This corresponds to a log Pow value of 2.8.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.8

Additional information