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EC number: 612-934-1 | CAS number: 620176-90-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 29 June 2016 - 29 November 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-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-one
- Cas Number:
- 620176-90-1
- Molecular formula:
- C11H11FO2
- IUPAC Name:
- 1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-one
- Test material form:
- liquid
- Details on test material:
- - Name of test material (as cited in study reports): JNJ-7928531-AAA (T001481)
- Physical state: liquid
- Appearance: Colourless, light yellow to brown liquid
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: M16AB0419
- Expiration date: 23 September 2016
- Purity: 102.5% (based on GC assay)
- Storage condition of test material: at room temperature
Study design
- Analytical method:
- high-performance liquid chromatography
- photometric method
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.4
- 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 4.8E+2 (log Pow 2.7) using the Rekker calculation method.
No pKa values in the logarithm range of 0 - 14 for acidic and basic groups in the molecular structure the test item were calculated using the Perrin calculation method.
Main study
In the chromatogram of the test solution, one test item peak was observed. The equation of the regression line was: log k’ = 0.464 × log Pow – 0.679 (r = 0.998, 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
Pow of the test item
| Substance | tr,1 [min] | tr,2 [min] | mean tr (n=2) | log Pow | Pow |
| Formamide (t0) | 0.601 | 0.600 | 0.601 | ||
| 2-Butanone | 0.783 | 0.759 | 0.3 | ||
| Nitrobenzene | 1.481 | 1.468 | 1.9 | ||
| Toluene | 3.285 | 3.256 | 2.7 | ||
| 1,4-Dichlorobenzene | 5.530 | 5.484 | 3.4 | ||
| Biphenyl | 9.677 | 9.585 | 4.0 | ||
| 1,2,4-Trichlorobenzene | 10.798 | 10.700 | 4.2 | ||
| Test item | 2.280 | 2.294 | 2.287 | 2.4 | 2.7 × 10² |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-7928531-AAA (T001481). 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 2.7 x 10^(2). This corresponds to a log Pow value of 2.4.
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