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EC number: 216-014-7 | CAS number: 1474-02-8
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2017-01-31 to 2017-05-04
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
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:
- other: EU Method A.24 (Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method
- Version / remarks:
- Official Journal of the European Union no. L54, March 1, 2016.
- 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
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- N-(1-benzylpiperidin-4-yl)-N-phenylpropionamide
- EC Number:
- 216-014-7
- EC Name:
- N-(1-benzylpiperidin-4-yl)-N-phenylpropionamide
- Cas Number:
- 1474-02-8
- Molecular formula:
- C21H26N2O
- IUPAC Name:
- N-(1-benzylpiperidin-4-yl)-N-phenylpropanamide
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of test material (as cited in study report): JNJ-1594164-AAA (T000424)
- Physical state: solid (powder)
- Appearance: White powder
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: A15GD2019
- Analytical purity: >99.7%
- Expiration date: 2020-07-08
- Storage condition: at room temperature
Study design
- Analytical method:
- high-performance liquid chromatography
- photometric method
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.2
- pH:
- 10
- Remarks on result:
- other: T not determined
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.1
- pH:
- 7
- 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 2.7E+3 (logPow 3.4) using the Rekker calculation method.
Calculation of pKa values
A pKa of 8.0 was calculated for the basic group RRRNH+.
Main study at pH 7
The equation of the regression line was log k' = 0.336 log Pow - 0.861 (r=0.997, n=12).
Main study at pH 10
The equation of the regression line was log k' = 0.330 log Pow - 0.989 (r=0.993, n=12).
Detailed results are given in the table in the field 'Any other information on results incl. tables'.
Any other information on results incl. tables
Results - pH 7:
| Substance | tr,1 (min) | tr,2 (min) | Mean tr (min) | logPow |
| Formamide (t0 ) | 0.610 | 0.612 | 0.611 | |
| Benzylalcohol | 0.786 | 0.784 | 0.785 | 1.1 |
| Nitrobenzene | 0.964 | 0.963 | 0.964 | 1.9 |
| Bromobenzene | 1.589 | 1.589 | 1.589 | 3.0 |
| Biphenyl | 2.640 | 2.644 | 2.642 | 4.0 |
| Dibenzyl | 4.391 | 4.397 | 4.394 | 4.8 |
| 4,4’-DDT | 11.609 | 11.610 | 11.610 | 6.5 |
| Test item | 2.588 | 2.599 | 2.594 | 4.1 |
Results - pH 10:
| Substance | tr,1 (min) | tr,2 (min) | Mean tr (min) | logPow |
| Formamide (t0 ) | 0.578 | 0.579 | 0.579 | |
| Benzylalcohol | 0.692 | 0.690 | 0.691 | 1.1 |
| Nitrobenzene | 0.817 | 0.815 | 0.816 | 1.9 |
| Bromobenzene | 1.313 | 1.303 | 1.308 | 3.0 |
| Biphenyl | 2.013 | 1.992 | 2.003 | 4.0 |
| Dibenzyl | 3.056 | 3.025 | 3.041 | 4.8 |
| 4,4’-DDT | 7.320 | 7.223 | 7.272 | 6.5 |
| Test item | 2.065 | 2.048 | 2.057 | 4.2 |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-1594164-AAA (T000424).
The Pow value of the test item was 1.2E4 at pH 7 and 1.7E4 at pH 10.
This corresponds to a log Pow value of 4.1 at pH 7 and a log Pow value of 4.2 at pH 10.
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