Fatty acids, C14-22, C16-24-alkyl esters

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

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
- Result based on calculated log Pow of: 17.56 (KOWWIN v1.68)
- Water solubility: 2.736E-13 mg/L (WSKOW v1.42)
- Vapour pressure: 9.61E-16 Pa

Type:

Koc

Value:

37 370 000 000 L/kg

Temp.:

25 °C

Remarks on result:

other:

Remarks:

const. 1

Type:

log Koc

Value:

10.572 dimensionless

Temp.:

25 °C

Remarks on result:

other:

Remarks:

const. 1

Type:

Koc

Value:

37 370 000 000 L/kg

Temp.:

25 °C

Remarks on result:

other:

Remarks:

const. 2

Type:

log Koc

Value:

10.572 dimensionless

Temp.:

25 °C

Remarks on result:

other:

Remarks:

const. 2

Type:

Koc

Value:

130 200 000 000 L/kg

Temp.:

25 °C

Remarks on result:

other:

Remarks:

const. 3

Type:

log Koc

Value:

11.114 dimensionless

Temp.:

25 °C

Remarks on result:

other:

Remarks:

const. 3

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

Reference 2

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
- Water solubility: 2.736E-13 mg/L (WSKOW v1.42)
- Vapour pressure: 9.61E-16 Pa

Type:

Koc

Value:

4 250 000 000 L/kg

Temp.:

25 °C

Remarks on result:

other:

Remarks:

const. 1

Type:

log Koc

Value:

9.629 dimensionless

Temp.:

25 °C

Remarks on result:

other:

Remarks:

const. 1

Type:

Koc

Value:

4 254 000 000 L/kg

Temp.:

25 °C

Remarks on result:

other:

Remarks:

const. 2

Type:

log Koc

Value:

9.629 dimensionless

Temp.:

25 °C

Remarks on result:

other:

Remarks:

const. 2

Type:

Koc

Value:

10 000 000 000 L/kg

Temp.:

25 °C

Remarks on result:

other:

Remarks:

const. 3

Type:

log Koc

Value:

10.15 dimensionless

Temp.:

25 °C

Remarks on result:

other:

Remarks:

const. 3

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

Description of key information

log Koc > 5.0 (KOCWIN v2.00, MCI)

log Koc > 5.0 (KOCWIN v2.00, log Pow method)

Additional information

There are no experimental studies assessing the adsorption/desorption of fatty acids, C14-22, C16-24-alkyl esters (CAS 92797-30-3). Therefore, the log Koc was calculated by (Q)SAR (EPI Suite v4.11) for the three main constituents of the substance, using the KOCWIN v2.00 model based on the Molecular Connectivity Index (MCI) and the log Kow method.

The three molecules only partially fulfill the applicability domain of the models due to the high estimated log Kow (> 8.12/8.68). Therefore, the results are not fully reliable but can be indicative of trends.

The estimation based on the MCI method resulted in a log Koc values of 9.63 (constituent 1), 9.63 (constituent 2), and 10.15 (constituent 3). The log Kow method resulted in log Koc values of 10.57 (constituent 1), 10.57 (constituent 2), and 11.11 (constituent 3). Both models indicate a high potential for adsorption, which is in line with the high log Kow. The log Koc values obtained by the MCI method are retained as key values.