Registration Dossier
Registration Dossier
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EC number: - | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 30 AUG 2022 TO 09 NOV 2022
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 022
- Report date:
- 2022
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- other: EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method
- Version / remarks:
- November 2019
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- August 1996
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
Test material
- Reference substance name:
- 4-[(1-[[6-cyano-5-(trifluoromethyl)pyridin-3-yl]carbamoyl]cyclobutyl)amino]-2-fluoro-N-methylbenzamide
- Cas Number:
- 1950587-20-8
- Molecular formula:
- C20H17F4N5O2
- IUPAC Name:
- 4-[(1-[[6-cyano-5-(trifluoromethyl)pyridin-3-yl]carbamoyl]cyclobutyl)amino]-2-fluoro-N-methylbenzamide
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- lot/batch number of test material: 22CN0611
- Expiry date: 11 May 2023 (retest date)
- Purity test date: 31 May 2022 (certificate of analysis release date)
- Physical Description: Brown powder
- Purity: 99.9%
- Purity correction factor: no correction factor required
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: At room temperature
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.5
- Temp.:
- 35 °C
- pH:
- 7
- Details on results:
- Calculation method
Pow Calculation
The Pow of the test material was calculated to be 1.0 · 10² (log Pow 2.0) using the Rekker calculation method.
pKa Values
No pKa values for basic and groups in the molecular structure of the test material in the logarithm range of 1 - 14 were calculated.
Any other information on results incl. tables
Pow of the Test Material
Substance | Retention time (min) | log Pow | Pow | ||
tr,1 | tr,2 | mean |
|
| |
Formamide (t0) | 0.621 | 0.621 | 0.621 |
|
|
Benzylalcohol | 0.804 | 0.800 | 0.802 | 1.1 |
|
Nitrobenzene | 0.988 | 0.982 | 0.985 | 1.9 |
|
Toluene | 1.564 | 1.548 | 1.556 | 2.7 |
|
1,4-Dichlorobenzene | 2.019 | 1.991 | 2.005 | 3.4 |
|
Biphenyl | 2.707 | 2.657 | 2.682 | 4.0 |
|
1,2,4-Trichlorobenzene | 3.113 | 3.054 | 3.084 | 4.2 |
|
Dibenzyl | 4.483 | 4.367 | 4.425 | 4.8 |
|
Triphenylamine | 8.200 | 7.948 | 8.074 | 5.7 |
|
4,4’-DDT | 11.751 | 11.405 | 11.578 | 6.5 |
|
Test material | 1.263 | 1.260 | 1.262 | 2.5 | 3.2 · 102 |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of JNJ-63632335-AAA (T003671).
The Pow and log Pow value of the test material at neutral pH were:
Pow: 3.2 · 10²
Log Pow: 2.5
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