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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
September 2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Dechlorane plus is only of low solubility in water. Now suitable and reliable test method for determeination of partition coefficient is available. A QSAR method was chosen to close the corresponding data gap.
Qualifier:
equivalent or similar to
Guideline:
other: OECD Guidance document on the validation of (Q)SAR models
Deviations:
not specified
Principles of method if other than guideline:
not applicable
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Analytical method:
other:
Key result
Type:
log Pow
Partition coefficient:
>= 10.33 - <= 12.21
Remarks on result:
not measured/tested
Remarks:
QSAR estimation
Details on results:
The log Kow of Dechlorane Plus was estimated to be 11.27. Based on the standard deviation of the validation set of KOWWIN, a 95% prediction interval ranging from 10.33 to 12.21 was calculated.

In addition, the applicability domain was checked in terms of the magnitude of the log Kow value. The range of experimental log Kow values in the dataset downloaded from the SRC website is from -5.08 to 11.29. Therefore, the log Kow value of 11.27 predicted for Dechlorane Plus is approximately at the upper bound of the method with regard to log Kow.

Conclusions:
In conclusion, Dechlorane Plus is at the border of the applicability domain. If the standard deviation of 0.479 of the validation would be used to describe the accuracy of the prediction and assuming a normal distribution of residuals, a 95% prediction interval of 11.27 +/- 0:94 ranging from 10.33 to 12.21 is obtained.
Executive summary:

This report documents an estimation of the of the bioconcentration factor (BCF) of Dechlorane Plus in aquatic species based on quantitative structure-activity relationships (QSAR). In the course of these estimations, separate estimations for the octanol water partition coefficient (Kow) are performed. For selection and documentation of the QSAR estimations, the practical guide by ECHA was consulted. Also, background information from the REACH guidance on QSARs and grouping of chemicals was considered. For the estimations, the Estimation Programs Interface Suite™ (EPI Suite) for Microsoft® Windows by the United States Environmental Protection Agency (US EPA) was used in version 4.11 from November 2012 for estimations both of the log Kow and the BCF.

The log Kow of Dechlorane Plus was estimated to be 11.27. Based on the standard deviation of the validation set of KOWWIN, a 95% prediction interval ranging from 10.33 to 12.21 was calculated.

Description of key information

The log Kow of Dechlorane Plus was estimated to be 11.27. Based on the standard deviation of the validation set of KOWWIN, a 95% prediction interval ranging from 10.33 to 12.21 was calculated.

Key value for chemical safety assessment

Log Kow (Log Pow):
11.27
at the temperature of:
20 °C

Additional information

This report documents an estimation of the of the bioconcentration factor (BCF) of Dechlorane Plus in aquatic species based on quantitative structure-activity relationships (QSAR). In the course of these estimations, separate estimations for the octanol water partition coefficient (Kow) are performed and are therefore also documented. For selection and documentation of the QSAR estimations, the practical guide by ECHA was consulted. Also, background information from the REACH guidance on QSARs and grouping of chemicals was considered. For the estimations, the Estimation Programs Interface Suite™ (EPI Suite) for Microsoft® Windows by the United States Environmental Protection Agency (US EPA) was used in version 4.11 from November 2012 for estimations both of the log Kow and the BCF.

The log Kow of Dechlorane Plus was estimated to be 11.27. Based on the standard deviation of the validation set of KOWWIN, a 95% prediction interval ranging from 10.33 to 12.21 was calculated.