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EC number: 606-374-7 | CAS number: 197706-51-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 07 March - 20 June 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:
- (+)-(S,R)-6-fluoro-3,4-dihydro-2-(2-oxiranyl)-2H-1-benzopyran
- EC Number:
- 606-374-7
- Cas Number:
- 197706-51-7
- Molecular formula:
- C11H11FO2
- IUPAC Name:
- (+)-(S,R)-6-fluoro-3,4-dihydro-2-(2-oxiranyl)-2H-1-benzopyran
- Test material form:
- other: wax
- Details on test material:
- Physical state: wax form
Appearance: clear, viscous, wax
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I16DB1993
- Analytical purity: 88.4% (technical document DS-TEC-128833)
- Expiration date: 03 October 2017 (retest date)
- 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:
- 2.5
- pH:
- 7
- Remarks on result:
- other: major component (area 95%)
- Remarks:
- Column temperature: 35°C +/-1°C
- Type:
- log Pow
- Partition coefficient:
- 3.2
- pH:
- 7
- Remarks on result:
- other: area 5.1%
- Remarks:
- Column temperature: 35°C +/-1°C
- Details on results:
- Calculation method
The Pow of the test item was calculated to be 4.5E2 (log Pow 2.7) using the Rekker calculation method.
No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
Main study
The UPLC-UV chromatogram of the test item solution showed one major peak and several small test item peaks. The calibration curve of the log k’ of the reference substances as function of log Pow was: log k’ = 0.335 x log Pow – 0.812 (r = 0.995, n = 16).
Detailed results are given in the table in the field 'Any other information on results incl. tables'.
Any other information on results incl. tables
| Substance | tr,1 (min) | tr,2 (min) | mean tr (n=2) | log Pow | Pow | Area (%) |
| Formamide (t0) | 0.630 | 0.628 | 0.629 | |||
| Benzylalcohol | 0.819 | 0.819 | 1.1 | |||
| Nitrobenzene | 1.014 | 1.010 | 1.9 | |||
| Toluene | 1.623 | 1.620 | 2.7 | |||
| 1,4 -Dichlorobenzene | 2.113 | 2.107 | 3.4 | |||
| Biphenyl | 2.850 | 2.847 | 4.0 | |||
| Dibenzyl | 4.772 | 4.770 | 4.8 | |||
| Triphenylamine | 8.829 | 8.829 | 5.7 | |||
| 4,4'-DDT | 12.844 | 12.838 | 6.5 | |||
| Test item - peak 1 (major component) | 1.278 | 1.276 | 1.277 | 2.5 | 2.9E2 |
95 |
| Test item - peak 2 | 1.815 | 1.811 | 1.813 | 3.2 | 1.7E3 | 5.1 |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-17337268-AAA (T001597).
The Pow value of the test item was 2.9 x 10^(2) which corresponds to a log Pow value of 2.5 (major component, 95% area).
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