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EC number: 611-382-9 | CAS number: 5637-42-3
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 09 September - 17 December 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
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 (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1-(4-cyanophenyl)guanidine
- EC Number:
- 611-382-9
- Cas Number:
- 5637-42-3
- Molecular formula:
- C8H8N4
- IUPAC Name:
- 1-(4-cyanophenyl)guanidine
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of test material (as stated in study reports): JNJ-4508530-AAA (T002707)
- Physical state: solid (powder)
- Appearance: white, beige powder
Constituent 1
- Specific details on test material used for the study:
- Batch n°: I15BB0573
Analytical purity: > 97.0%
Expiration date: 08 February 2017
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:
- -2.2
- Temp.:
- 20 °C
- pH:
- 7.1
- Type:
- log Pow
- Partition coefficient:
- 0.4
- Temp.:
- 20 °C
- pH:
- 11
- Details on results:
- Calculation of Pow
The Pow of the test item was calculated to be 1.45E-1 (log Pow -0.84) using the Rekker calculation method.
Calculation of the pKa
The pKa values in the logarithm range of 1 - 14 for acidic and basic groups in the molecular structure of the test item were calculated using the Perrin calculation method. Only a basic group was identified (ARNH(C=NH)NH2), for which a pKa of 9.52 was calculated. Therefore, it was decided to perform the test both at pH 7 (potentially partly dissociated basic group) and pH 11 (assumed to be unionised).
Preliminary test
The content of test item dissolved in the n-octanol sample was 2.49 g/L.
Main study
The analysed concentration of the stock solution was 0.489 g/L for the determination at pH 7 and 0.482 g/L for the determination at pH 11. Based on this, the nominal quantity of the test item in the test samples was 0.977 mg and 0.964 mg, respectively. The recoveries were determined according to these values. The log Pow values were within the criterion range of ± 0.3 log units units except one of the 2:1 ratio samples at pH 7. This was considered acceptable in view of the low Pow and log Pow (and the associated low concentrations in the octanol phase) of the test item when determined at pH 7. Based on this, the Pow and log Pow of the test item is given as the mean value of all measurements. Small responses were detected in the pretreated samples from the blank mixtures. It was probably due to carry over, since similar signals were observed in the analytical blanks.
Detailed results at pH 7 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 | 0.000863 | 0.172 | 5.0 E-3 | 4.6 E-3 | -2.3 | 7.1 | |||
| 1:1 | 0.000684 | 0.166 | 4.1 E-3 | -2.4 | 7.1 | ||||
| 1:2 | 0.000868 | 0.124 | 7.0 E-3 | 8.7 E-3 | -2.2 | 7.1 | |||
| 1:2 | 0.00127 | 0.122 | 1.0 E-2 | -2.0 | 7.1 | ||||
| 2:1 | 0.000685 | 0.245 | 2.8 E-3 | 4.0 E-3 | -2.6 | 7.1 | |||
| 2:1 | 0.00130 | 0.253 | 5.1 E-3 | -2.3 | 7.1 | ||||
| Mean | 5.7 E-3 | -2.2 | |||||||
| Standard deviation | 2.7 E-3 | ||||||||
Recovery was between 101 and 106%.
Applicant's summary and conclusion
- Conclusions:
- The shake flask method at pH 7 and pH 11 was applied for the determination of the partition coefficient (Pow) of JNJ-4508530-AAA (T002707).
The Pow value of the test item at pH 7 and 20°C was 5.7E-3, corresponding to a log Pow value of -2.2.
The Pow value of the test item at pH 11 and 20°C was 2.5, corresponding to a log Pow value of 0.4.
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