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EC number: 214-583-6 | CAS number: 1155-56-2
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 31 May 2016 - 14 September 2016
- 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:
- 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
Test material
- Reference substance name:
- 1-benzyl-N-phenylpiperidin-4-amine
- EC Number:
- 214-583-6
- EC Name:
- 1-benzyl-N-phenylpiperidin-4-amine
- Cas Number:
- 1155-56-2
- Molecular formula:
- C18H22N2
- IUPAC Name:
- 1-benzyl-N-phenylpiperidin-4-amine
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of test material (as cited in study report): JNJ-1594008-AAA (T000293)
- Physical state: solid (powder)
- Appearance: white powder
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I15JB3618
- Expiration date: 09 October 2019 (retest date)
- Analytical purity: 99.8% (based on base titration assay)
- Storage condition of test material: 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:
- 7
- Remarks on result:
- other: T not determined
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4
- 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 3.3E+3 (log Pow 3.5) using the Rekker calculation method.
Calculation of pKa values
No pKa values for acidic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
pKa values between 1.30 (ARNH2(R)+) and 8.74 (RRRNH+) were calculated for 2 basic groups in the molecule.
Main study at pH 7
The equation of the regression line was log k' = 0.326 log Pow - 0.787 (r=0.992, n=12).
Main study at pH 11
The equation of the regression line was log k' = 0.318 log Pow - 0.885 (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 ) | 0.576 | 0.579 | 0.578 | |
| Benzylalcohol | 0.746 | 0.749 | 1.1 | |
| Toluene | 1.467 | 1.470 | 2.7 | |
| 1,4 -Dichlorobenzene | 1.893 | 1.896 | 3.4 | |
| Biphenyl | 2.545 | 2.548 | 4.0 | |
| Dibenzyl | 4.236 | 4.238 | 4.8 | |
| 4,4’-DDT | 11.164 | 11.162 | 6.5 | |
| Test item | 2.743 | 2.743 | 2.743 | 4.2 |
Results - pH 11:
| Substance | tr,1 (min) | tr,2 (min) | Mean tr (min) | logPow |
| Formamide (t0 ) | 0.569 | 0.570 | 0.570 | |
| Benzylalcohol | 0.689 | 0.690 | 1.1 | |
| Toluene | 1.275 | 1.275 | 2.7 | |
| 1,4 -Dichlorobenzene | 1.606 | 1.605 | 3.4 | |
| Biphenyl | 2.054 | 2.052 | 4.0 | |
| Dibenzyl | 3.138 | 3.134 | 4.8 | |
| 4,4’-DDT | 7.594 | 7.577 | 6.5 | |
| Test item | 1.948 | 1.948 | 1.948 | 4.0 |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-1594008-AAA (T000293).
The Pow value of the test item was 1.5E4 at pH 7 and 9.9E3 at pH 11 (unionised form).
This corresponds to a log Pow value of 4.2 at pH 7 and a log Pow value of 4.0 at pH 11.
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