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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2007
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: EPISUITE 4.11

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Where applicable, the following conditions were entered into the methods.
Molecular formula: C30 H54 O3 S1 Na1
SMILES Notation: CCCCCCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[Na+]

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
It was not possible to determine the vapour pressure experimentally. The vapour pressure was estimated by using quantitative structure-activity relationship (QSAR) methods.
Full details of the model can be find in the KOCWIN User's Guide, US Environmental Protection Agency. Office of Chemical Safety and Pollution Prevention, 1200 Pennsylvania Ave, N.W. Washington DC, 20460-0001, USA.
http://epa.gov/oppt/exposure/pubs/episuite.htm

5. APPLICABILITY DOMAIN
The Koc was estimated using the EPI Suite v4.11 QSAR method.

6. ADEQUACY OF THE RESULT
Substance falls within the boundaries of the 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.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
Type:
Koc
Value:
637 000 L/kg
Remarks on result:
other: QSAR cal based on KOW method
Type:
Koc
Value:
15 600 000 L/kg
Remarks on result:
other: QSAR cal based on MCI method
Type:
log Koc
Value:
5.8 dimensionless
Remarks on result:
other: QSAR cal based on KOW method
Type:
log Koc
Value:
7.19 dimensionless
Remarks on result:
other: QSAR cal based on MCI method
Conclusions:
The Koc and log Koc values of substance were calculated using KOCWIN v2.00. The log Koc was 5.80 and 7.19, the Koc was determined to be 6.37e+05 and 1.56e+07 based on the Kow method and MCI method, respectively.

Description of key information

No study on adsorption/ desorption is available with the substance.

Therefore, the Koc and log Koc values of substance were calculated using KOCWIN v2.00.

The Koc and log Koc values of substance were calculated using KOCWIN v2.00. The log Koc was 5.80  and 7.19, the Koc was determined to be 6.37e+05  and 1.56e+07 based on the Kow method  and MCI method, respectively.

Key value for chemical safety assessment

Additional information

The Koc and log Koc values of substance were calculated using EPIWIN (KOCWIN v2.00) based on Kow and MCI methods.