Fatty acids, C8-10, C12-18-alkyl esters

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

Validated QSAR model. Calculation for main component of Fatty acids, C8-10, C12-18-alkyl esters, however the component is outside of the domain of the training set (log Kow of the training set: -2.11 - 9.10; log Kow of the component: 9.70). Nevertheless, the value of the prediction will be used for risk assessment purposes, since a) there is currently no universally accepted definition of model domain, and b) since further measurements/testing would not result in additional knowledge for this substance.

Justification for type of information:

see QMRF and QPRF attached

Principles of method if other than guideline:

Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: calculation

Media:

soil

Type:

log Koc

Value:

5.458

Temp.:

25 °C

Remarks on result:

other: based on MCI

Type:

Koc

Value:

287 300

Temp.:

25 °C

Remarks on result:

other: based on MCI

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 2

Endpoint:

adsorption / desorption: screening

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

Validated QSAR model. Calculation for main component of Fatty acids, C8-10, C12-18-alkyl esters, however the component is outside of the domain of the training set (log Kow of the training set: -2.11 - 9.10; log Kow of the component: 12.65). Nevertheless, the value of the prediction will be used for risk assessment purposes, since a) there is currently no universally accepted definition of model domain, and b) since further measurements/testing would not result in additional knowledge for this substance.

Justification for type of information:

see QMRF and QPRF attached

Principles of method if other than guideline:

Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: calculation

Media:

soil

Type:

log Koc

Value:

7.022

Temp.:

25 °C

Remarks on result:

other: based on MCI

Type:

Koc

Value:

10 530 000

Temp.:

25 °C

Remarks on result:

other: based on MCI

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 3

Endpoint:

adsorption / desorption: screening

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Validated QSAR model. Calculation for main component of Fatty acids, C8-10, C12-18-alkyl esters.

Justification for type of information:

see QMRF and QPRF attached

Principles of method if other than guideline:

Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: calculation

Media:

soil

Type:

log Koc

Value:

4.937

Temp.:

25 °C

Remarks on result:

other: based on MCI

Type:

Koc

Value:

86 510

Temp.:

25 °C

Remarks on result:

other: based on MCI

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 4

Endpoint:

adsorption / desorption: screening

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

Validated QSAR model. Calculation for main component of Fatty acids, C8-10, C12-18-alkyl esters, however the component is outside of the domain of the training set (log Kow of the training set: -2.11 - 9.10; log Kow of the component: 11.67). Nevertheless, the value of the prediction will be used for risk assessment purposes, since a) there is currently no universally accepted definition of model domain, and b) since further measurements/testing would not result in additional knowledge for this substance.

Justification for type of information:

see QMRF and QPRF attached

Principles of method if other than guideline:

Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: calculation

Media:

soil

Type:

log Koc

Value:

6.501

Temp.:

25 °C

Remarks on result:

other: based on MCI

Type:

Koc

Value:

3 169 000

Temp.:

25 °C

Remarks on result:

other: based on MCI

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Description of key information

log Koc: > 5 (KOCWIN v2.00)

Additional information

No experimental studies investigating the adsorption/desorption potential of fatty acids, C8-10, C12-18-alky esters (CAS 95912-86-0) 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) (Müller, 2011). This model has no universally accepted definition of model domain, but since three out of four 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 (≥ 8.72). However, the value for the smaller constituent (C8 fatty alcohol and C12 fatty acid chain length), which is within the training set, is fully reliable and indicates a high potential for adsorption (log Koc 4.94). Since the log Koc increases with the length of the fatty acid chain, it can be assumed that the adsorption potential of fatty acids, C8-10, C12-18-alky esters is high.