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Adsorption / desorption

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Endpoint:
adsorption / desorption, other
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified: the prediction is evaluated on the basis of the model performance on similar substances. For more details see section `overall remarks, attachments´.
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, MCI based method
Full reference and details of the used formulas can be found in:
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)
- 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™ v 4.11, KOCWIN v2.00, Log Kow based method
- Result based on calculated log Pow of: 17.49 - 32.14
- Water solubility (calculated by WSKOW v1.42): 1.505 E-29 mg/L - 3.161 E-13 mg/L
- Vapour pressure (calculated by MPBVP v1.43): 2.02E-23 Pa - 6.44E-10 Pa
Type:
Koc
Value:
>= 3 920 000 000 - <= 10 000 000 000 L/kg
Temp.:
25 °C
Type:
log Koc
Value:
>= 9.593 - <= 18.541 dimensionless
Temp.:
25 °C

For detailed information on the results please refer to the attached report.

Endpoint:
adsorption / desorption, other
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified: the prediction is evaluated on the basis of the model performance on similar substances. For more details see section `overall remarks, attachments´.
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, Log Kow based model
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 'Justific ation 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™ v 4.11, KOCWIN v2.00, Log Kow based method
- Result based on calculated log Pow of: 17.49 - 32.14
- Water solubility (calculated by WSKOW v1.42): 1.505 E-29 mg/L - 3.161 E-13 mg/L
- Vapour pressure (calculated by MPBVP v1.43): 2.02E-23 Pa - 6.44E-10 Pa
Type:
Koc
Value:
>= 34 180 000 000 - <= 3 728 000 000 000 000 000 L/kg
Temp.:
25 °C
Type:
log Koc
Value:
>= 10.534 - <= 18.572 dimensionless
Temp.:
25 °C

For detailed information on the results please refer to the attached report.

Description of key information

Log Koc > 5.0 (25 °C, EPI Suite v4.11, KOCWIN v2.00)

Key value for chemical safety assessment

Additional information

There are no experimental studies available assessing the adsorption/desorption of 2-octyldodecyl 12-[(1-oxooctadecyl)oxy]octadecanoate (CAS 90052-75-8). Therefore, the log Koc was calculated by (Q)SAR (EPI Suite v4.11), using the KOCWIN v2.00 model based on the Molecular Connectivity Index (MCI) and the log Kow method.

Since the substance only partially falls within the applicability domain of both methods due to the high molecular weights of its constituents (> 500 g/mol), and high estimated log Kow (> 8.12/8.68, the limits of the applicability domain for log Kow of the two methods, KOWWIN v1.68), the reported results are not fully reliable and should be treated with caution.

The estimation based on the MCI method resulted in log Koc values of 9.59 to 18.54 and the log Kow method resulted in log Kow values of 10.53 to 18.57. Both models indicate a high potential for adsorption, which is in line with the high, estimated log Kow. The log Koc obtained by the MCI method is retained as key value.