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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´.
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
See “Test material information”

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 "Any other information on results incl. tables".

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, 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
Type:
Koc
Value:
1 717 000 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent A
Type:
log Koc
Value:
9.235 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent A
Type:
Koc
Value:
1 297 000 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent B
Type:
log Koc
Value:
9.113 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent B
Type:
Koc
Value:
1 590 000 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent C
Type:
log Koc
Value:
9.201 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent C
Type:
Koc
Value:
5 981 000 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent D
Type:
log Koc
Value:
9.777 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent D
Type:
Koc
Value:
2 243 000 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent E
Type:
log Koc
Value:
9.351 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent E

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

Validity criteria fulfilled:
not applicable
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´.
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
See “Test material information”

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 "Any other information on results incl. tables".

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, 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 '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, MCI based method
Type:
Koc
Value:
627 800 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent A
Type:
log Koc
Value:
8.798 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent A
Type:
Koc
Value:
627 800 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent B
Type:
log Koc
Value:
8.798 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent B
Type:
Koc
Value:
587 500 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent C
Type:
log Koc
Value:
8.769 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent C
Type:
Koc
Value:
2 085 000 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent D
Type:
log Koc
Value:
9.319 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent D
Type:
Koc
Value:
627 800 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent E
Type:
log Koc
Value:
8.798 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent E

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

Validity criteria fulfilled:
not applicable

Description of key information

Log Koc: 8.8 – 9.78 (QSAR: EPI Suite v4.11, MCI and log Pow - regression based models)

Key value for chemical safety assessment

Additional information

Fatty acids, tall-oil, esters with ethylene glycol (CAS 68187-85-9) is expected to bear a very high adsorption potential based on the long carbon chain lengths of the constituents, their neutral form under environmental conditions and the high log Kow values of > 10 (for more details see section “Partition coefficient”).

More precise information on the adsorption potential of the substance Fatty acids, tall-oil, esters with ethylene glycol (CAS 68187-85-9) was collected using two QSAR models (MCI and log Pow - regression based methods) implemented within the EPI Suite software (v4.11).

Both models predict similar log Koc values for the individual constituents. The log Koc based on the MCI model ranges between 8.8 and 9.78 while log Koc values between 9.11 and 9.78 were determined with the log Kow regression based model.

The constituents are not completely within the applicability domain of the models. However, as explained in the field overall remarks and in attachments in the respective robust study summaries, the results were deemed acceptable to be 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.

In conclusion the adsorption potential of the substance is high and the log Koc values range between 8.8 and 9.78.