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Diss Factsheets

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
Justification for type of information:
1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=CCCSC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOCWIN v2.00
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Details on test conditions:
Input parameter for log Pow based calculation: log Pow: 0.34
Type:
Koc
Value:
3.268 L/kg
Temp.:
25 °C
Remarks on result:
other: MCI method
Type:
log Koc
Value:
0.514 dimensionless
Temp.:
25 °C
Remarks on result:
other: MCI method
Type:
Koc
Value:
7.654 L/kg
Temp.:
25 °C
Remarks on result:
other: estimation based on log Pow
Type:
log Koc
Value:
0.884 dimensionless
Temp.:
25 °C
Remarks on result:
other: estimation based on log Pow
Validity criteria fulfilled:
yes
Conclusions:
The estimated log Koc value based on the log Pow-method is 0.884. The log Koc estimated by MCI method is 0.51 (KOCWIN v2.00).

Description of key information

The adsorption potential of the substance is low (log Koc: 0.514 - 0.884).

Key value for chemical safety assessment

Additional information

The adsorption potential of the substance was calculated by a QSAR estimation using KOCWIN v2.00. The estimated log Koc value based on the log Pow-method is 0.884. The log Koc estimated by MCI method is 0.514. Both models indicate a low potential of the substance for adsorption.