Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

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".

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".

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".

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)

Key value for chemical safety assessment

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.