Registration Dossier
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EC number: 267-744-8 | CAS number: 67914-60-7
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:
- 09 March 2016 - 24 November 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 (incl. QA statement)
- Type of method:
- HPLC method
- Specific details on test material used for the study:
- - Batch n°: I15FB3131
- Analytical purity: 100% (Based on base titration assay)
- Expiration date: 11 June 2017
- Storage condition: at room temperature - Analytical method:
- high-performance liquid chromatography
- photometric method
- Key result
- Type:
- log Pow
- Partition coefficient:
- < 0.3
- 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 5.4 x 10^(0) (log Pow 0.73) using the Rekker calculation method.
Main study
During the chromatography, the test item eluted before the earliest-eluting reference substance, the partition coefficient was determined as smaller than the lowest reference substance. The retention time of the test item was 0.699 and 0.702 minutes in the two runs which is lesser than the retention time of the reference substance 2-butanone (0.727 and 0.728 minutes).
In addition, the equation of the regression line was log k’ = 0.474 x log Pow – 0.715 (r = 0.9998, n = 12) - Conclusions:
- The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of JNJ-119379-AAA (T001141).
The Pow value of the test item at neutral pH was <2.0. This corresponds to a log Pow value of <0.3.
Reference
Calculated pKa values of the test item were as follows:
Acidic |
Basic |
||
| Phenol | pKa 9.89 | RARN(R1R2) | pKa 4.41 |
Description of key information
The partition coefficient of T001141 was determined in a GLP study performed according to OECD Guideline 117, EU Method A.8. and EPA OPPTS 830.7570 (Klimisch 1, Reingruber, 2017).
The HPLC method was applied for the determination of the partition coefficient (Pow). The Pow of the test item at neutral pH was <2.0. This corresponds to a log Pow of <0.3. As the test item eluted before the earliest-eluting reference substance, the partition coefficient was determined as smaller than the lowest reference substance.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.3
Additional information
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