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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
Study period:
11 JAN 2021
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:
1. SOFTWARE
EPIWIN v4.1 implemented in OECD QSAR Toolbox v4.4

2. MODEL (incl. version number)
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)c1ccc(C)cc10

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF

5. APPLICABILITY DOMAIN
please refer to attached QPRF
Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPIWIN v4.1 implemented in OECD QSAR Toolbox v4.4
- Model(s) used: KOCWIN v2.00
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
Type of method:
other: QSAR calculation
Media:
soil
Specific details on test material used for the study:
CC(C)c1ccc(C)cc10
Computational methods:
estimation using first-order Molecular Connectivity Index (MCI) or logKow
Key result
Type:
Koc
Value:
1 467 L/kg
Remarks on result:
other: pH and temperature not specified in model description
Remarks:
MCI method
Key result
Type:
log Koc
Value:
3.17 dimensionless
Remarks on result:
other: pH and temperature not specified in model description
Remarks:
MCI method
Type:
Koc
Value:
826.6 L/kg
Remarks on result:
other: pH and temperature not specified in model description
Remarks:
logKow method
Type:
log Koc
Value:
2.92 dimensionless
Remarks on result:
other: pH and temperature not specified in model description
Remarks:
logKow method

The result of the MCI method was selected as key result as the MCI methodology was shown to be somewhat more accurate than the logKow methodology. The prediction falls within the applicability domain of the model.

Validity criteria fulfilled:
yes
Conclusions:
The Koc was predicted to be 1467 L/kg (logKoc = 3.17).
Executive summary:

The Koc was predicted by the QSAR model KOCWIN v2.00 implemented in EPIWIN v4.1. As a result, a Koc of 1467 L/kg (logKoc = 3.17) was derived using the MCI methodology. The prediction falls within the applicability domain of the model.

Description of key information

Key, QSAR, Koc = 1467 L/kg (log Koc = 3.17)

Key value for chemical safety assessment

Koc at 20 °C:
1 467

Additional information

According to the classification scheme of Swann et al. (1983) the estimated log Koc-values 2.90 -3.17 indicate a moderate to high sorption potential to soil and sediment and suggests a slow migration potential to ground water.