Registration Dossier
Registration Dossier
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EC number: 254-337-5 | CAS number: 39186-58-8
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:
- 13 September - 25 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)
- 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
- Remarks:
- and the Rekker calculation method (preliminary estimation)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Batch n°: I16AB0081
- Analytical purity: 99.3%
- Expiration date: 11 January 2018
- Storage condition: at room temperature - Analytical method:
- high-performance liquid chromatography
- photometric method
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.2
- pH:
- 7
- Remarks on result:
- other: T not determined
- Details on results:
- Calculation method
Calculation of the Pow: The Pow of the test item was calculated to be 1.2 E4 (log Pow 4.1) 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. For this reason, the test was performed at neutral pH;
Main study at neutral pH
The equation of the regression line was log k’ = 0.336 x log Pow – 0.860 (r = 0.997, n = 12). - Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-1597622-AAA (T000625).
The Pow value of the test item was 1.8E4 at neutral pH (unionised form).
This corresponds to a log Pow value of 4.2.
Reference
Results - neutral pH:
| Substance | tr,1 (min) | tr,2 (min) | Mean tr (min) | logPow |
| Formamide (t0 ) | 0.591 | 0.592 | 0.592 | |
| Benzylalcohol | 0.761 | 0.761 | 1.1 | |
| Nitrobenzene | 0.933 | 0.933 | 1.9 | |
| Bromobenzene | 1.531 | 1.531 | 3.0 | |
| Biphenyl | 2.549 | 2.549 | 4.0 | |
| Dibenzyl | 4.253 | 4.249 | 4.8 | |
| 4,4'-DDT | 11.287 | 11.256 | 6.5 | |
| Test item | 2.765 | 2.760 | 2.763 | 4.2 |
Description of key information
The partition coefficient of T000625 was determined in a GLP study performed according to OECD Guideline 117, EU Method A.8. and EPA OPPTS 830.7570 (Klimisch 1, Ciric, 2017).
The HPLC method was applied for the determination of the partition coefficient. The Pow value of the test item was 1.8E4 at neutral pH (unionised form). This corresponds to a log Pow value of 4.2.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.2
Additional information
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