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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR prediction using the EPI Suite model KOCWIN v2.0. See QMRF and QPRF for further details.
GLP compliance:
no
Remarks:
QSAR calculation
Type of method:
other: estimated by calculation
Type:
Koc
Value:
665.5 L/kg
Remarks on result:
other: L/kg, estimated from logKow = 3.55
Type:
log Koc
Value:
2.823 dimensionless
Remarks on result:
other: corrected, estimated from logKow = 3.55
Type:
Koc
Value:
1 474 L/kg
Remarks on result:
other: L/kg, estimated from Molecular Connectivity Index
Type:
log Koc
Value:
3.169 dimensionless
Remarks on result:
other: corrected, estimated from Molecular Connectivity Index
Type:
Koc
Value:
1 069.75 L/kg
Remarks on result:
other: Mean of results derived from the log Kow and MCI method
Type:
log Koc
Value:
2.995 dimensionless
Remarks on result:
other: Mean of results derived from the log Kow and MCI method
Validity criteria fulfilled:
not applicable
Remarks:
Calculated value
Conclusions:
Based on a log Kow of 3.55, the Koc was 665.5 L/kg and the log Koc was 2.823. Based on the molecular connectivity index, the Koc was 1474 L/kg and the log Koc was 3.1686. Using the mean of the results from the log Kow and MCI method, the Koc was determined to be 1069.75 L/kg and the log Koc was 2.995.
Executive summary:

The adsorption coefficient for the test item has been calculated by QSAR (KOCWIN v2.0) and is considered reliable for this endpoint. The Koc of the test item is 665.5 L/kg and the log Koc is 2.823, based on an experimentally derived log Kow of 3.55. Based on the molecular connectivity index, the Koc was 1474 L/kg and the log Koc was 3.1686. Using the mean of the results from the log Kow and MCI method, the Koc was determined to be 1069.75 L/kg and the log Koc was 2.995.

Description of key information

 Based on a log Kow of 3.55, the Koc was 665.5 L/kg and the log Koc was 2.823. Based on the molecular connectivity index, the Koc was 1474 L/kg and the log Koc was 3.1686. Using the mean of the results from the log Kow and MCI method, the Koc was determined to be 1069.75 L/kg and the log Koc was 2.995.

Key value for chemical safety assessment

Koc at 20 °C:
1 069.75

Additional information

The adsorption coefficient for the test item has been calculated by QSAR (KOCWIN v2.0) and is considered reliable with restriction (Klimisch 2) for this endpoint as it is within the molecular weight domain and a correction factor is available for a suitable substance structural fragment.

The Koc of the test item is 665.5 L/kg and the log Koc is 2.823, based on an experimentally determined log Kow of 3.55. Based on the molecular connectivity index, the Koc was 1474 L/kg and the log Koc was 3.1686. Using the mean of the results from the log Kow and MCI method, the Koc was determined to be 1069.75 L/kg and the log Koc was 2.995.

[LogKoc: 2.995]

[LogKoc: 3.03]

[LogKoc: 3.03]