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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
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:
For detailed description on the model and its applicability, see attached QMRF and QPRF document.
Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: calculation
Media:
soil
Type:
log Koc
Value:
1.99 dimensionless
Temp.:
25 °C
Remarks on result:
other: MCI based model
Type:
Koc
Value:
97.61 L/kg
Temp.:
25 °C
Remarks on result:
other: MCI based model
Type:
log Koc
Value:
2.318 dimensionless
Temp.:
25 °C
Remarks on result:
other: log Kow based model
Type:
Koc
Value:
207.8 L/kg
Temp.:
25 °C
Remarks on result:
other: log Kow based model
Validity criteria fulfilled:
not applicable
Conclusions:
The reliable (Q)SAR predictions resulted in a relatively low potential for adsorption to organic soil and sediment particles (log Koc: 1.99 - 2.32; arithmetic mean: 2.18).
Executive summary:

No experimental studies investigating the adsorption potential of the substance are available. Therefore, the adsorption indicator log Koc was calculated using two models provided in KOCWIN v2.00 (Molecular Connectivity Index (MCI) model and log Kow based model). The QSAR calculations were within the applicability domain of the models. The log Koc based on the MCI method was 1.99 while the log Koc based on the log Kow method was 2.32. These values indicate a low to moderate adsorption potential of the substance to organic particles in soils and sediments. Based on the two methods, a mean log Koc of 2.18 was calculated, which will be used for further assessment.

Description of key information

log Koc = 2.18 (arithm. mean of MCI and Log Kow based models, KOCWIN v2.00)

Key value for chemical safety assessment

Koc at 20 °C:
152.71

Additional information

No experimental studies investigating the adsorption potential of the substance are available. Therefore, the adsorption indicator log Koc was calculated using two models provided in KOCWIN v2.00 (Molecular Connectivity Index (MCI) model and log Kow based model). The QSAR calculations were within the applicability domain of the models. The log Koc based on the MCI method was 1.99 while the log Koc based on the log Kow method was 2.32. These values indicate a low to moderate adsorption potential of the substance to organic particles in soils and sediments. Based on the two methods, a mean log Koc of 2.18 was calculated, which will be used for further assessment.

[LogKoc: 2.18]

[LogKoc: 2.18]