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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
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
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Justification for type of information:
See attached the QMRF and QPRF for the QSAR model.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC.1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219.
Specific details on test material used for the study:
SMILES: C(C(CC1C2)C1(C)C)(=C2)C
Key result
Type:
Koc
Value:
1 020 L/kg
Remarks on result:
other: QSAR predicted value
Key result
Type:
log Koc
Value:
3.009 dimensionless
Remarks on result:
other: QSAR predicted value

KOCWIN predicted that the test compound has a Koc of 1020 L/kg and a log Koc of 3.0087.

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1020 L/kg and Log Koc: 3.0087.
Executive summary:

The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1020 L/kg and Log Koc: 3.0087.

Description of key information

Key study: KOCWIN v2.00, MCI method. The estimated soil adsorption coefficient is 1020 L/kg (Log Koc: 3.0087).

Key value for chemical safety assessment

Koc at 20 °C:
1 020

Additional information

Key study: KOCWIN v2.00, MCI method. The estimated soil adsorption coefficient is 1020 L/kg (Log Koc: 3.0087).