Fatty acids, C16-18 and C18-unsatd., esters with propylene glycol

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2014

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:

Validated QSAR model. Calculation for the main component 2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate of the test substance, 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: 16.11). 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:

QSAR prediction

Principles of method if other than guideline:

Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: calculation

Media:

soil

Type:

log Koc

Value:

9.003

Temp.:

25 °C

Remarks on result:

other: based on MCI

Type:

Koc

Value:

1 007 000 000

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 the test substance are available. Therefore, the Koc was calculated with the main component 2-[(Z)-octadec-9-enoyl]oxypropyl (Z)-octadec-9-enoate using KOCWIN v2.00 based on the Molecular Connectivity Index (MCI) (Werth, 2014). The QSAR calculation resulted in a logKoc value of 9.0. The used QSAR model has no universally accepted definition of model domain, but since the substance is outside the 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 Kow (> 10) and low water solubility.