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EC number: 641-894-8 | CAS number: 6740-87-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 30 June 2017- 12 October 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
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 - HPLC method)
- 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:
- 1-[(2-chlorophenyl)(methylimino)methyl]cyclopentan-1-ol
- EC Number:
- 641-894-8
- Cas Number:
- 6740-87-0
- Molecular formula:
- C13H16ClNO
- IUPAC Name:
- 1-[(2-chlorophenyl)(methylimino)methyl]cyclopentan-1-ol
- Test material form:
- solid
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I17BB0589
- Analytical purity: 99.8%
- Expiration date: 12 February 2018 (retest date)
- Storage condition: In refrigerator (2-8°C) under argon
Study design
- Analytical method:
- high-performance liquid chromatography
- photometric method
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.2
- pH:
- 7
- Remarks on result:
- other: Column temperature was 35°C+/-1°C
- Details on results:
- Calculation method
The Pow of the test item was calculated to be 1.15E3 (log Pow 3.06) using the Rekker calculation method.
The following pKa values in the logarithm range of 1 - 14 for acidic and basic groups in the molecular structure of the test item were calculated:
Acidic group (RRRCOH): pKa of 15.34
Basic group (RC6H5C=NH2+): pKa of 5.1
Main study
In the chromatogram of the test solution, one test item peak was observed.
The equation of the regression line was: log k’ = 0.336 x log Pow – 0.821 (r = 0.994, n = 16).
Any other information on results incl. tables
Pow of the test item:
| Substance | tr,1 (min) | tr,2 (min) | mean tr (n=2) | log Pow | Pow |
| Formamide (t0) | 0.594 | 0.597 | 0.596 | ||
| Benzyl alcohol | 0.767 | 0.770 | 1.1 | ||
| Nitrobenzene | 0.949 | 0.953 | 1.9 | ||
| Toluene | 1.525 | 1.536 | 2.7 | ||
| 1,4-Dichlorobenzene | 1.978 | 1.990 | 3.4 | ||
| Biphenyl | 2.671 | 2.687 | 4.0 | ||
| Dibenzyl | 4.474 | 4.497 | 4.8 | ||
| Triphenylamine | 8.278 | 8.304 | 5.7 | ||
| 4,4’-DDT | 11.947 | 11.985 | 6.5 | ||
| Test item | 1.697 | 1.705 | 1.701 | 3.2 | 1.7 E3 |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-54433041-AAA (T003641). At pH 7, the test item is predicted to be in its non-ionised form.
The Pow value of the test item at 20°C was 1.7 x 10^(3). This corresponds to a log Pow value of 3.2.
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