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EC number: 821-184-6 | CAS number: 1777721-60-4
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 08 February 2018 - 29 March 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:
- (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
- EC Number:
- 821-184-6
- Cas Number:
- 1777721-60-4
- Molecular formula:
- C13H15ClFN3O2
- IUPAC Name:
- (2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of test material (as cited in study reports): JNJ-63757096-AAA (T003689)
- Physical state: solid (powder)
- Appearance: white powder
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I16ED2695
- Analytical purity: 99.3%
- Expiration date: 28 May 2018
- 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:
- 0.2
- Temp.:
- 20 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 2.4
- Temp.:
- 20 °C
- pH:
- 3
- Details on results:
- Calculation method
The Pow of the test item was calculated to be 2.4E3 (log Pow 3.4) using the Rekker calculation method.
The calculation of the pKa values in the logarithmn range of 1-14 for acidic and basic groups in the molecular structure of the test item (calculated using the Perrin calculation method) resulted in the pKa value of 5.13 for an acidic group.
Main study
HPLC method at pH 3
The UPLC-UV chromatogram of the test item solution showed 1 test item peak. The calibration curve of the log k' of the reference substances as function of log Pow was: log k' = 0.343 x log Pow - 0.862 (r=0.996, n=18).
HPLC method at pH 7
The UPLC-UV chromatogram of the test item solution showed 1 test item peak. The calibration curve of the log k' of the reference substances as function of log Pow was: log k' = 0.337 x log Pow - 0.846 (r=0.996, n=18).
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 - pH 3
| Substance | tr,1 (min) | tr,2 (min) | mean tr (n=2) | log Pow | Pow |
| 2 -Butanone | 0.682 | 0.682 | 0.3 | ||
| Benzylalcohol | 0.761 | 0.759 | 1.1 | ||
| Nitrobenzene | 0.937 | 0.935 | 1.9 | ||
| Toluene | 1.487 | 1.484 | 2.7 | ||
| 1,4 -Dichlorobenzene | 1.930 | 1.926 | 3.4 | ||
| Biphenyl | 2.593 | 2.590 | 4.0 | ||
| Dibenzyl | 4.322 | 4.320 | 4.8 | ||
| Triphenylamine | 7.941 | 7.944 | 5.7 | ||
| 4,4'-DDT | 11.602 | 11.582 | 6.5 | ||
| Test item - test item peak | 1.118 | 1.120 | 1.119 | 2.4 | 2.4E2 |
The average retention time of the unretained (blank) compound formamide was 0.590 min (t0).
Pow of the test item - pH 7
| Substance | tr,1 (min) | tr,2 (min) | mean tr (n=2) | log Pow | Pow |
| Formamide (t0) | 0.587 | 0.586 | 0.587 | ||
| Benzylalcohol | 0.759 | 0.760 | 1.1 | ||
| Nitrobenzene | 0.931 | 0.933 | 1.9 | ||
| Toluene | 1.470 | 1.474 | 2.7 | ||
| 1,4 -Dichlorobenzene | 1.900 | 1.906 | 3.4 | ||
| Biphenyl | 2.543 | 2.552 | 4.0 | ||
| Dibenzyl | 4.213 | 4.230 | 4.8 | ||
| Triphenylamine | 7.701 | 7.737 | 5.7 | ||
| 4,4'-DDT | 11.125 | 11.184 | 6.5 | ||
| Test item - test item peak | 0.685 | 0.685 | 0.685 | 0.2 | 1.6E0 |
The average retention time of the unretained (blank) compound formamide was 0.587 min (t0).
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at pH 3 and 7 was applied for the determination of the partition coefficient (Pow) of JNJ-63757096-AAA (T003689). At those pH levels, the test item is predicted to be in its non-ionised form .
The Pow value of the test item at 20°C and pH 7 was 1.6 x 10^(0). This corresponds to a log Pow value of 0.2.
The Pow value of the test item at 20°C and pH 3 was 2.4 x 10^(2). This corresponds to a log Pow value of 2.4.
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