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EC number: 821-183-0 | CAS number: 1777721-57-9
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 30 January 2018 - 20 April 2018
- 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:
- ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
- EC Number:
- 821-183-0
- Cas Number:
- 1777721-57-9
- Molecular formula:
- C15H19ClFN3O2
- IUPAC Name:
- ethyl (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
- Test material form:
- solid: particulate/powder
- Details on test material:
- Physical state: solid
Appearance: White powder
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I16DD2146
- Analytical purity: 99.7% (based on GC assay)
- Expiration date: 27 April 2018 (retest date)
Study design
- Analytical method:
- high-performance liquid chromatography
- photometric method
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 3.6
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
- Calculation method
The Pow of the test item was calculated to be 1.8 E4 (log Pow 4.3) using the Rekker calculation method.
No pKa values for acidic and basic groups in the molecular structure of the test item in the log range of 1-14 were calculated.
Main study: HPLC method
In the chromatogram of the test solution, one test item peak was observed. The equation of the calibration curve of the log k' of the reference substances as function of log Pow was determined to be: log k'=0.342 x logPow-0.863 (r=0.995, n=18).
Any other information on results incl. tables
| Substance | tr,1 (min) | tr,2 (min) | mean tr (n=2) | log Pow | Pow |
| 2 -Butanone | 0.668 | 0.667 | 0.3 | ||
| Benzylalcohol | 0.743 | 0.739 | 1.1 | ||
| Nitrobenzene | 0.916 | 0.912 | 1.9 | ||
| Toluene | 1.457 | 1.451 | 2.7 | ||
| 1,4 -Dichlorobenzene | 1.888 | 1.880 | 3.4 | ||
| Biphenyl | 2.534 | 2.522 | 4.0 | ||
| Dibenzyl | 4.222 | 4.201 | 4.8 | ||
| Triphenylamine | 7.736 | 7.693 | 5.7 | ||
| 4,4'-DDT | 11.261 | 11.194 | 6.5 | ||
| Test item - test item peak | 1.880 | 1.878 | 1.879 | 3.6 | 3.6E3 |
The average retention time of the unretained (blank) compound formamide was 0.578 min (t0).
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-63757083-AAA (T003688).
The Pow value of the test item at 20°C was 3.6 x 10^(3). This corresponds to a log Pow value of 3.6.
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