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Partition coefficient

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Reference
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:
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 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. 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 Item 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

Estimation of Partition Coefficient

From the Water Solubility Determination, the water solubility value of the Test Item 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)
at25.0 ± 1 °C

Solubility in Water (mg/L)
at25.0 ± 1 °C

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

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).  

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