Registration Dossier
Registration Dossier
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EC number: 262-765-9 | CAS number: 61397-56-6
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:
- 22 November 2016 - 06 February 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:
- EU Method A.8 (Partition Coefficient)
- 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°: I15DB1648
- Expiration date: 19 April 2020
- Purity: 96.70% (based on chromatographic purity)
- Storage condition of test material: at room temperature - Analytical method:
- high-performance liquid chromatography
- photometric method
- Type:
- log Pow
- Partition coefficient:
- 5.4
- pH:
- 7
- Remarks on result:
- other: Column temperature was 35°C.
- Remarks:
- Test item peak area: 3.3%
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.8
- pH:
- 7
- Remarks on result:
- other: Column temperature was 35°C.
- Remarks:
- Test item peak area: 97%
- Details on results:
- Calculation method
- The Pow of the test item was calculated to be 8.1E+5 (log Pow 5.9) using the Rekker 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.
Main study
In the chromatogram of the test solution, one major peak and one small test item peak were observed.
The equation of the regression line was: log k’ = 0.326 x log Pow – 0.777 (r = 0.993, n = 12). The results of HPLC method are given in the table "any other information on results incl. tables" - Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-16479671AA (T001095).
The Pow values of the test item were 2.7E+5 and 6.2E+5 (major peak) at neutral pH which correspond to the log Pow values of 5.4 and 5.8 respectively.
Reference
Pow of the test item
| Substance | tr,1 (min) | tr,2 (min) | mean tr (n=2) | log Pow | Pow | Area % |
| Formamide (t0) | 0.558 | 0.557 | 0.558 | |||
| Benzylalcohol | 0.725 | 0.728 | 1.1 | |||
| Toluene | 1.432 | 1.439 | 2.7 | |||
| 1,4-Dichlorobenzene | 1.855 | 1.865 | 3.4 | |||
| Biphenyl | 2.491 | 2.509 | 4.0 | |||
| Dibenzyl | 4.153 | 4.192 | 4.8 | |||
| 4,4’-DDT | 11.026 | 11.150 | 6.5 | |||
| Test item – peak 1 | 6.049 | 6.046 | 6.048 | 5.4 | 2.7E+5 | 3.3 |
| Test item – peak 2 | 7.768 | 7.765 | 7.767 | 5.8 | 6.2E+5 | 97 |
Description of key information
Based on the GLP study (Ciric, 2017) according to the methods OECD 117, EC A.8 and EPA OPPTS 830.7570 it is concluded that the test item, JNJ-16479671AA (T001095) has a Pow of 2.7E+5 and 6.2E+5 at neutral pH which correspond to log Pow values of 5.4 and 5.8 respectively. The latter value can be assigned to the major peak and therefore considered as the key result. The results of this study are reliable without restrictions and therefore assigned as K1.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.8
Additional information
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