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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:
2017-10-03 / 2018-03-23
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reason / purpose:
reference to same study
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
estimation method (solubility ratio)
Partition coefficient type:
octanol-water
Analytical method:
other: An ultra performance liquid chromatographic method with tandem mass spectrometric detection (UPLC-MS/MS) for the quantitative analysis of the test item in water was developed.
Key result
Type:
log Pow
Partition coefficient:
-1.6
Temp.:
20 °C
Remarks on result:
other: calculations were based on the quantitative analysis of the constituent Disodium C-(2-((1-oxooctadecyl)amino)ethyl) sulphonato-succinate (CAS RN 85081-55-6) (m/z 506.4)

Preliminary test

The content of test item dissolved in the n-octanol sample was 0.0202 g/L.

Main study

The results for the samples taken at 122, 146 and 170 hours are given in the table below. The maximum difference of analysed concentrations measured in the 3 vessels was > 15%. As the analysed concentrations in the 2 last vessels (i.e. the 146- and 170- hour measurements) did not differ by more than 15%, the test was satisfactory. Based on this, the octanol solubility of the test item was given as the mean value of the 146- and 170-hour measurements. The octanol solubility of the test item at 20°C was 0.007 g/L.

Stirring time

[hours]

Analyzed concentration
[g/L]

Mean1

[g/L]

Maximum difference1
[%]

122

0.00626

 

 

146

0.00661

0.00700

11

170

0.00740

 

 

1 Mean and maximum difference were calculated using the values of the 146- and 170-hour measurements.

The Pow, calculated as the quotient of the n-octanol- and water solubility, is 2.7 x 10 -2. It corresponds with a log Pow value of -1.6. No test item was detected in the pretreated samples from the blank octanol mixture.

Conclusions:
The Pow value of the test item at 20°C was 2.7 x 10-2. It corresponds with a log Pow value of -1.6.
Executive summary:

The estimation method was applied for the determination of the partition coefficient (Pow) of the test item. The Pow value of the test item at 20°C was 2.7 x 10 -2. It corresponds with a log Pow value of -1.6.

Description of key information

The estimation method was applied for the determination of the partition coefficient (Pow) of the test item. The Pow value of the test item at 20°C was 2.7 x 10-2. It corresponds with a log Pow value of -1.6.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.6
at the temperature of:
20 °C

Additional information

One reliable experimental study is available and is selected as key study (Charles River, 2018). It was performed according to OECD Guideline 107 and EU Method A.8, and under GLP principles.