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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
other: QSAR
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Koc was estimated using the KOCWIN™ v2.00 module of EPI Suite™ v.4.11. KOCWIN™: Formerly called PCKOCWIN™. This program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. the Koc. Koc is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log Kow (modeled or experimentally determined). The Estimation Programs Interface EPI Suite™ was developed by the US Environmental Protection Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC).
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
QSAR
Type of method:
other: QSAR
Computational methods:
Koc was estimated using the KOCWIN™ v2.00 module of EPI Suite v.4.11. KOCWIN™: Formerly called PCKOCWIN™. This program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. Koc. Koc is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log Kow (modeled or experimentally determined). All calculations were made by using the SMILES notation of the Na salts. Na was removed by KOCWIN in order to estimation via the MCI method, and hence, the Koc values are for the dissociated molecules (the acids) representing the worst case with respect to binding properties (see comparison MCI and Log Kow related values).
Type:
Koc
Value:
72 300
Type:
log Koc
Value:
4.86
Conclusions:
Log Koc estimation is 4.86 based on MCI method using the KOCWIN™ v2.00 module of EPI Suite™ v.4.11.
Executive summary:

Koc was estimated using the KOCWIN™ v2.00 module of EPI Suite™ v.4.11. KOCWIN™: Formerly called PCKOCWIN™. This program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. Koc. Koc is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log Kow. Koc estimated from MCI was 72300 L/kg (Log Koc 4.86) and is used for this risk assessment, due to its independency from modeled and experimentally determined Kow values.

Description of key information

Koc was estimated using the KOCWIN™ v2.00 module of EPI Suite™ v.4.11. KOCWIN™. The resulting value is 72300  L/kg, which corresponds to a Log Koc of 4.86. 

Key value for chemical safety assessment

Koc at 20 °C:
72 300

Additional information

The above value indicates that the substance will adsorb strongly to soils or sediments should these environmental compartments be exposed to it. Hence, the substance is considered hardly mobile according to FAO mobility classification.

[LogKoc: 4.86]