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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
19 May 2017 to 16 June 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 (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Batch n°: M16GB2547
- Purity: 99.6 % (w/w) (based on assay of T008506)
- Test item storage: At room temperature
- Stable under storage conditions until: 01 July 2018 (retest date)
Analytical method:
high-performance liquid chromatography
photometric method
Key result
Type:
log Pow
Partition coefficient:
5.1
pH:
7
Remarks on result:
other: The temperature was not determined
Details on results:
Calculation method
The Pow of the test item was calculated to be 9.1 E4 (log Pow 5.0) using the Rekker calculation method. The pKa values of the test item were calculated using the Perrin 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. Therefore, the test was carried out at pH 7.

Main study
In the chromatogram of the test solution, one test item peak was 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’ = 0.300 x log Pow – 0.673 (r = 0.997, n = 12).
Detailed results are given in the table in the field 'Any other information on results incl. tables'.

  Substance    tr,1 (min)   tr,2 (min)   mean tr (n=2)   log Pow   Pow
 Formamide (t0)  0.587  0.588 0.588   
 1,4-Dichlorobenzene  1.867 1.869     3.4  
 Biphenyl  2.501  2.505    4.0  
 1,2,4-Trichlorobenzene  2.879 2.883     4.2  
 Dibenzyl  4.142 4.149     4.8  
 Triphenylamine  7.604  7.614    5.7  
 4,4’-DDT 10.897   10.905    6.5  
 Test item 4.965  4.966  4.966  5.1   1.4 E5
Conclusions:
The HPLC method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-83317-AAA (T008506).

The Pow value of the test item at 20°C was 1.4 E5. This corresponds to a log Pow value of 5.1.

Description of key information

The partition coefficient of T008506 was determined in a GLP study performed according to OECD Guideline 117, EU Method A.24 and EPA OPPTS 830.7570 (K1, Ciric, 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 1.4 E5. This corresponds to a log Pow value of 5.1.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.1
at the temperature of:
20 °C

Additional information