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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
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:
2.69 L/kg
Temp.:
25 °C
Remarks on result:
other: Estimate from MCI
Type:
Koc
Value:
493 L/kg
Temp.:
25 °C
Remarks on result:
other: Estimate from MCI
Type:
log Koc
Value:
3.29 L/kg
Temp.:
25 °C
Remarks on result:
other: Estimate from Log Kow based on experimental log Kow
Type:
Koc
Value:
1 940 L/kg
Temp.:
25 °C
Remarks on result:
other: Estimate from Log Kow based on experimental log Kow
Conclusions:
The (Q)SAR prediction resulted in a low to moderate potential of the substance for adsorption to organic soil and sediment particles (log Koc: 2.69 - 3.29).

Description of key information

The log Koc was estimated by (Q)SAR calculations to be 2.69 (based on MCI) and 3.29 (based on log Pow) indicating a low to moderate potential for adsorption to soil and sediment particles.

As key value for the chemical safety assessment the mean value of the (log) Koc based on MCI and log Koc based on the experimental log Pow was used.

Key value for chemical safety assessment

Koc at 20 °C:
1 216.5

Additional information

No experimental studies investigating the adsorption/desorption potential of the target substance are available. Therefore, the log Koc was calculated using KOCWIN v2.00 based on the Molecular Connectivity Index (MCI) and based on the log Pow (based on the experimental log Pow). Calculations resulted in log Koc values of 2.69 (based on log Pow) and 3.29 (based on MCI), indicating that the substance has a low to moderate potential to adsorb to organic soil and sediment particles.

As key value for the chemical safety assessment the mean value of both calculations was used. The KOCWIN v2.00 calculation results are based on a temperature of 25°C. We are aware that the key value should be given for 20°C instead of 25°C, but we consider the temperature difference as not relevant for the result.

[LogKoc: 2.99]