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EC number: 815-137-9 | CAS number: 573762-62-6
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 26 Oct 2020 to 21 Nov 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 021
- Report date:
- 2021
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:
- March 2016
- 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
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile
- EC Number:
- 815-137-9
- Cas Number:
- 573762-62-6
- Molecular formula:
- C7H4F3N3
- IUPAC Name:
- 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile
- Details on test material:
- - Appearence : Slightly yellowish brown fine powder
- CAS Number: 573762-62-6
- Molecular formula: C7H4F3N3
- Molecular weight: 187.12
Constituent 1
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- lot/batch number of test material: BI03K2005005
- Expiry date: 02 June 2021 (retest date)
- Physical Description: Almost white to yellow powder (determined by Charles River Den Bosch)
- Purity: 99.7%
- Purity correction factor: 1.0
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:
- 0.8
- pH:
- 7
- Remarks on result:
- other: Value corresponding to major peak observed on the chromatogram
- Details on results:
- Calculation method
Pow Calculation
The Pow of the test item was calculated to be 9.1 (log Pow 1.0) using the Rekker calculation method.
pKa Values
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.
HPLC method
The equation of the regression line was: log k’ = 0.424 x log Pow – 0.969 (r = 0.993, n = 12).
Any other information on results incl. tables
Pow of the Test Item
Substance | Retention time (min) | log Pow | Pow | ||
tr,1 | tr,2 | mean | |||
Formamide (t0) | 0.634 | 0.635 | 0.635 |
|
|
2-Butanone | 0.742 | 0.743 |
| 0.3 |
|
Benzylalcohol | 0.815 | 0.812 |
| 1.1 |
|
Nitrobenzene | 0.996 | 0.993 |
| 1.9 |
|
Toluene | 1.558 | 1.558 |
| 2.7 |
|
1,4-Dichlorobenzene | 2.008 | 2.007 |
| 3.4 |
|
Biphenyl | 2.675 | 2.673 |
| 4.0 |
|
Test item | 0.789 | 0.791 | 0.790 | 0.8 | 7.0 |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of JNJ-61232574-AAA (T003630).
The Pow and log Pow value of the test item at neutral pH were 7.0 and 0.8, respectively
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