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EC number: 200-228-2 | CAS number: 55-22-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 16 September - 07 November 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Isonicotinic acid
- EC Number:
- 200-228-2
- EC Name:
- Isonicotinic acid
- Cas Number:
- 55-22-1
- Molecular formula:
- C6H5NO2
- IUPAC Name:
- isonicotinic acid
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of test material (as cited in study reports): JNJ-40064973-AAA (Isonicotinezuur)
- Physical state: solid (powder)
- Appearance: white powder
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: M15HB3488
- Analytical purity: 98.9%
- Expiration date: 30 July 2020
- Storage condition: at room temperature
Study design
- Analytical method:
- high-performance liquid chromatography
- photometric method
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- -2.3
- Temp.:
- 20 °C
- pH:
- 7.1
- Details on results:
- Calculation method
The Pow of the test item was calculated to be 2.4 (log Pow 0.39) using the Rekker calculation method.
Main study
The analysed concentration of the stock solution was 0.112 g/L. Based on this, the nominal quantity of the test item in the test samples was 0.224 mg. The recoveries were determined according to this value. The log Pow values were within the criterion range of ± 0.3 log units. Based on this, the Pow and log Pow of the test item is given as the mean value of all measurements. No test item was detected in the pre-treated sample from the blank mixture. Detailed results are given in the table in the field 'Any other information on results incl. tables'.
Any other information on results incl. tables
| Ratio n-octanol:water (v:v) | Analysed concentration
|
Pow | Pow (mean) | log Pow | pH | ||||
| 1:1 | 0.000180 | 0.0378 | 4.8E-3 | 4.8E-3 | -2.3 | 7.1 | |||
| 1:1 | 0.000180 | 0.0379 | 4.7E-3 | 4.8E-3 | -2.3 | 7.1 | |||
| 1:2 | 0.000143 | 0.0284 | 5E-3 | 5.1E-3 | -2.3 | 7.1 | |||
| 1:2 | 0.000143 | 0.0283 | 5.1E-3 | 5.1E-3 | -2.3 | 7.1 | |||
| 2:1 | 0.000250 | 0.056 | 4.4E-3 | 4.4E-3 | -2.4 | 7.1 | |||
| 2:1 | 0.000246 | 0.057 | 4.3E-3 | 4.4E-3 | -2.4 | 7.1 | |||
| Mean | 4.7E-3 | -2.3 | |||||||
| Standard deviation | 3E-4 | ||||||||
Recovery was between 101 and 102%.
Applicant's summary and conclusion
- Conclusions:
- The shake flask method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-40064973-AAA (Isonicotinic acid).
The Pow value of the test item at 20°C was 4.7 x 10^(-3). This corresponds to a log Pow value of -2.3.
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