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EC number: 632-673-7 | CAS number: 26033-20-5
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 04, 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- July 27, 1995
- 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:
- 3-phenyl-1H-pyrazole-4-carbaldehyde
- EC Number:
- 632-673-7
- Cas Number:
- 26033-20-5
- Molecular formula:
- C10H8N2O
- IUPAC Name:
- 3-phenyl-1H-pyrazole-4-carbaldehyde
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Batch (Lot) Number: M19LD3723
- Purity/Composition: 103.6%
- Purity/Composition correction factor: 1.0
- Purity test date : 2020-05-04
- Expiry date: 11 November 2021 (retest date)
- Physical Description: Light yellow powder
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:
- 1
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: Column temperature 35°C +/- 1°C
- Details on results:
- Pow Calculation
The Pow of the test item was calculated to be 7.9 (log Pow 0.90) using the Rekker calculation method.
pKa Values
No pKa values for basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
The pKa values in the logarithm range of 1 - 14 for acidic groups in the molecular structure of the test item were calculated using the Perrin calculation method.
pH 7
The results of the HPLC method are given in the table below in 'Any other information incl. tables'. The equation of the regression line was: log k’ = 0.362 ´ log Pow – 0.842 (r = 0.996, n = 12).
Any other information on results incl. tables
pKa Values of the Test Item
Acidic | |
PYRROLE | pKa 12.9 |
RCHO | pKa 13.3 |
pH 7: Pow of the Test Item
Substance | Retention time (min) | log Pow | Pow | ||
tr,1 | tr,2 | mean | |||
Formamide (t0) | 0.589 | 0.589 | 0.589 |
|
|
2-Butanone | 0.695 | 0.694 | 0.695 | 0.3 |
|
Nitrobenzene | 0.970 | 0.968 | 0.969 | 1.9 |
|
Toluene | 1.578 | 1.576 | 1.577 | 2.7 |
|
1,4-Dichlorobenzene | 2.067 | 2.065 | 2.066 | 3.4 |
|
Biphenyl | 2.823 | 2.820 | 2.822 | 4.0 |
|
1,2,4-Trichlorobenzene | 3.259 | 3.255 | 3.257 | 4.2 |
|
Test item – peak 1 | 0.782 | 0.784 | 0.783 | 1.0 | 9.8 |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-39125190-AAA (T003897).
The log Pow values of the test item at pH 7 was 1.0
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