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Environmental fate & pathways

Adsorption / desorption

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Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Validated QSAR model.
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

Full reference and details of the used formulas can be found in:
1. Doucette, W.J. 2000. Soil and sediment sorption coefficients.  In: Handbook of Property Estimation Methods, Environmental and Health Sciences. R.S. Boethling & D. Mackay (Eds.): Lewis Publishers (ISBN 1-56670-456-1). 
2. US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 or insert version used]. United States Environmental Protection Agency, Washington, DC, USA.

- 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
Type of method:
other: calculation
Media:
soil
Details on test conditions:
BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v4.11, KOCWIN v2.00, Log Kow based method
- Result based on calculated log Pow of: 10.01 / 9.03 / 10.99
Type:
Koc
Value:
>= 89 598.34 - <= 988 325.49 L/kg
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
Type:
log Koc
Value:
>= 4.952 - <= 5.995 dimensionless
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
Details on results (Batch equilibrium method):
For detailed description on on the prediction see "Any other information on results incl. tables".

Description of key information

Log Koc ≥ 4.95 (MCI, KOCWIN v2.00)

Key value for chemical safety assessment

Additional information

No experimental studies investigating the adsorption/desorption potential of Isooctadecyl pivalate (CAS 58958-60-4) are available. As the substance is composed of different homologues, the log Koc values were calculated for representative components using KOCWIN v2.00 based on the Molecular Connectivity Index (MCI). The model has no universally accepted definition of model domain, but since some of the components are outside the log Kow range of the training set of the MCI model, the results should be taken with caution. The definite values may not be fully reliable, but indicate a high adsorption potential, which is also to be expected based on the high log Kow (> 10).