Registration Dossier
Registration Dossier
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EC number: 606-195-4 | CAS number: 189956-45-4
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 - 21 July 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)
- Specific details on test material used for the study:
- - Batch n°: M15GC2731
- Analytical purity: 99.8%
- Expiration date: 23 July 2016
- Storage condition: at room temperature protected from light - Analytical method:
- high-performance liquid chromatography
- photometric method
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.9
- pH:
- 6.6
- 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 3.4 E+1 (logPow 1.5) using the Rekker calculation method.
Calculation of pKa values
A pKa of 8.61 was calculated for the acidic group in the molecule.
Main study at pH 6.6
The equation of the regression line was log k’ = 0.562 x log Pow – 0.599 (r = 0.998, n = 12). - Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-40370226-AAA (T002487).
The Pow value of the test item was 8.1 at pH 6.6. This corresponds to a log Pow value of 0.9.
Reference
Results at pH 6.6:
| Substance | tr,1 (min) | tr,2 (min) | Mean tr (min) | logPow |
| Formamide (t0 ) | 0.610 | 0.606 | 0.608 | |
| 2 -Butanone | 0.830 | 0.828 | 0.3 | |
| Benzylalcohol | 1.284 | 1.275 | 1.1 | |
| Nitrobenzene | 2.260 | 2.242 | 1.9 | |
| Toluene | 6.336 | 6.280 | 2.7 | |
| Bromobenzene | 7.620 | 7.553 | 3.0 | |
| 1,4 -Dichlorobenzene | 12.947 | 12.839 | 3.4 | |
| Test item | 1.104 | 1.104 | 1.104 | 0.9 |
Description of key information
The partition coefficient of T002487 was determined in a GLP study performed according to OECD Guideline 117, EU Method A.8. and EPA OPPTS 830.7570 (Klimisch 1, Ciric, 2016).
The HPLC method was applied for the determination of the partition coefficient (Pow) of T002487. The Pow value of the test item was 8.1 at pH 6.6. This corresponds to a log Pow value of 0.9.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.9
Additional information
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