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EC number: 254-479-8 | CAS number: 39512-49-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 08 March - 11 October 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
Test guidelineopen allclose all
- 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)
Test material
- Reference substance name:
- 4-(p-chlorophenyl)piperidin-4-ol
- EC Number:
- 254-479-8
- EC Name:
- 4-(p-chlorophenyl)piperidin-4-ol
- Cas Number:
- 39512-49-7
- Molecular formula:
- C11H14ClNO
- IUPAC Name:
- 4-(p-chlorophenyl)piperidin-4-ol
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of test material (as cited in study reports): JNJ-117676-AAA (T000263)
- Physical state: solid (powder)
- Appearance: White, slight beige amorphous, crystalline, micropowder
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I15BB0491
- Analytical purity: 99.8% (base titration)
- Expiration date: 04 February 2021
- Storage condition: at room temperature
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.8
- pH:
- 7
- Remarks on result:
- other: T not determined
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.1
- pH:
- 11
- 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 1.1 E+1 (logPow 1.0) using the Rekker calculation method.
Calculation of pKa values
A pKa value of 9.7 was calculated for 1 basic group in the molecule.
Based on the pKa value, it was decided to perform the test both at pH 7.0 (ionised form) and pH 11.0 (unionised form).
Main study at pH 7
The equation of the regression line was: log k' = 0.363 log Pow - 0.885 (r=0.993, n=12).
Main study at pH 11
The equation of the regression line was: log k’ = 0.387 log Pow – 1.101 (r=0.98, n=12).
Any other information on results incl. tables
Results - pH 7:
| Substance | tr,1 (min) | tr,2 (min) | Mean tr (min) | logPow |
| Formamide (t0 ) | 0.579 | 0.575 | 0.577 | |
| Benzylalcohol | 0.754 | 0.755 | 1.1 | |
| Nitrobenzene | 0.923 | 0.919 | 1.9 | |
| Toluene | 1.476 | 1.471 | 2.7 | |
| 1,4-Dichlorobenzene | 1.909 | 1.902 | 3.4 | |
| Biphenyl | 2.570 | 2.561 | 4.0 | |
| 1,2,4-Trichlorobenzene | 2.958 | 2.947 | 4.2 | |
| Test item | 0.916 | 0.915 | 0.916 | 1.8 |
Results - pH 11:
| Substance | tr,1 (min) | tr,2 (min) | Mean tr (min) | logPow |
| Formamide (t0 ) | 0.567 | 0.567 | 0.567 | |
| Benzylalcohol | 0.675 | 0.673 | 1.1 | |
| Nitrobenzene | 0.801 | 0.800 | 1.9 | |
| Toluene | 1.233 | 1.232 | 2.7 | |
| 1,4-Dichlorobenzene | 1.549 | 1.549 | 3.4 | |
| Biphenyl | 1.975 | 1.975 | 4.0 | |
| 1,2,4-Trichlorobenzene | 2.340 | 2.340 | 4.2 | |
| Test item | 0.856 | 0.858 | 0.857 | 2.1 |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-117676-AAA (T000263).
The Pow value of the test item was 6.3E+1 at pH 7 (ionised form) and 1.2E+2 at pH 11 (unionised form).
This corresponds to a log Pow value of 1.8 at pH 7 and a log Pow value of 2.1 at pH 11.
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