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EC number: - | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 22 February 2018 to 30 October 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- The surface tension analysis determined that the Test Item was surface active, and thus the shake flask method was not appropriate. Therefore, the octanol solubility stirring test was initially used to prepare the test solutions for LC-MS analysis.
- Deviations:
- yes
- Remarks:
- See below:
- Principles of method if other than guideline:
- The surface tension analysis determined that the Test material was surface active, and thus the shake flask method was not appropriate. Therefore, the octanol solubility stirring test was initially used to prepare the test solutions for LC-MS analysis. A 12% test solution was prepared by dissolving approximately 3 g of Test Item 10596761 in 25 mL of water. The test solution was placed in a stirring water bath overnight after which time all of the Test material had fully dissolved indicating that the octanol solubility was greater than 10 %, therefore a visual assessment of solubility was performed and the results were used in conjunction with the solubility results from the water solubility testing (Section 3.5) to estimate the partition coefficient.
- GLP compliance:
- yes
- Type of method:
- slow-stirring method
- Remarks:
- and slow-stir method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Physical Form: Amber liquid
Stability: Stable at room temperature - Analytical method:
- other: LC-MS
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 5.95
- Remarks on result:
- other: Component 1
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 5.26
- Remarks on result:
- other: Component 2
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 5.95
- Remarks on result:
- other: Component 3
- Conclusions:
- The partition coefficient of the test substance has been determined to be >4.95 (Component 1), >5.26 (Component 2) and >5.95 (Component 3).
- Executive summary:
The initial preparation of test solutions for determination of the partition coefficient was performed using the shake flask method, however subsequent surface tension analysis determined that the test item was surface active, and thus this method was not appropriate. The octanol solubility stirring test was used to prepare the test solutions for LC-MS analysis and the results were used in conjunction with the solubility results from the surface tension testing to estimate the partition coefficient.
The partition coefficient of the test substance has been determined to be >5.95 (Component 1), >5.26 (Component 2) and >5.95 (Component 3).
Reference
Estimation of Partition Coefficient
From the Water Solubility Determination, the water solubility value of the Test material at 25.0 °C ± 1 °C was determined to be < 10 mg/L for m/z 369, < 5 mg/L for mz/ 351 and < 1 mg/L for m/z 281 respectively and then-octanol solubility at 25.0 °C ± 1 °Cwas estimated to be > 90% (900,000 mg/L).
The estimated LogPow value was calculated using the equation:
Log10 Solubility in n-Octanol / Solubility in Water
Partition Coefficient Results
Test |
Solubility in n-Octanol (mg/L) |
Solubility in Water (mg/L) |
LogPow |
m/z 369 |
> 900,000 |
< 1 |
> 5.95 |
m/z 351 |
> 900,000 |
< 5 |
> 5.26 |
m/z 281 |
> 900,000 |
< 1 |
> 5.95 |
Description of key information
The initial preparation of test solutions for determination of the partition coefficient was performed using the shake flask method, however subsequent surface tension analysis determined that the test item was surface active, and thus this method was not appropriate. The octanol solubility stirring test was used to prepare the test solutions for LC-MS analysis and the results were used in conjunction with the solubility results from the surface tension testing to estimate the partition coefficient.
The partition coefficient of the test substance has been determined to be >5.95 (Component 1), >5.26 (Component 2) and >5.95 (Component 3).
Key value for chemical safety assessment
Additional information
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