Ethylene distearate

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 section 1.2. It is adequately documented and justified: the prediction is evaluated on the basis of the model performance on supporting substances from the model's dataset. Supporting substances are predicted reasonably well and show a clear trend between the size (represented by molecular weight) and experimental and predicted Koc values. For more details see section `overall remarks, attachments´.

Justification for type of information:

1. SOFTWARE
EPI Suite v4.11 (June 2017) Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11 (June 2017). US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOCWIN v2.01, Log Kow based model

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 "Overall remarks, attachments".

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 and grouping of chemicals (R.6)

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite v4.11 (June 2017)
- Model(s) used: KOCWIN v2.01
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 'Justification for type of information', 'Attached justification' and/or 'overall remarks'

GLP compliance:

no

Type of method:

other: calculation with QSAR

Media:

soil

Details on test conditions:

BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v4.11 (June 2017), KOCWIN v2.01, Log Kow based method
- Result based on calculated log Pow of: 16.12.

Type:

Koc

Value:

5 133 000 000 L/kg

Temp.:

25 °C

Remarks on result:

other: Based on log Kow

Type:

log Koc

Value:

9.71 dimensionless

Temp.:

25 °C

Remarks on result:

other: Based on log Kow

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 section 1.2. It is adequately documented and justified: the prediction is evaluated on the basis of the model performance on supporting substances from the model's dataset. Supporting substances are predicted reasonably well and show a clear trend between the size (represented by molecular weight) and experimental and predicted Koc values. For more details see section `overall remarks, attachments´.

Justification for type of information:

1. SOFTWARE
EPI Suite v4.11 (June 2017) Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11 (June 2017). US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOCWIN v2.01

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 "Overall remarks, attachments".

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 and grouping of chemicals (R.6)

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite v4.11 (June 2017)
- Model(s) used: KOCWIN v2.01, 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 'Justification for type of information', 'Attached justification' and/or 'overall remarks'

GLP compliance:

no

Type of method:

other: calculation with QSAR

Media:

soil

Details on test conditions:

BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v 4.11 (June 2017), KOCWIN v2.01, MCI based method

Type:

Koc

Value:

627 800 000 L/kg

Temp.:

25 °C

Remarks on result:

other: Based on MCI

Type:

log Koc

Value:

8.798 dimensionless

Temp.:

25 °C

Remarks on result:

other: based on MCI

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

Description of key information

logKoc: > 5 (QSAR, EPI Suite KOCWIN v2.01)

Additional information

No experimental studies investigating the adsorption/desorption potential of Ethylene distearate (CAS 627-83-8) are available. Thus, the Koc values were calculated using KOCWIN v2.01 based on the Molecular Connectivity Index (MCI) and log Kow.

These models have no universally accepted definition of model domain, but since the substance is outside the Kow range of the training sets of the MCI model and log Kow-based model, the results should be taken with caution. The definite value may not be fully reliable, but indicate a high adsorption potential, which is also to be expected based on the high Kow (16.12) and low water solubility (4.24E-12 mg/L).

Additionally, fatty acid esters have been extracted from the KOCWIN database, using the OECD QSAR Toolbox (v4.5). Despite the low structural similarity of the esters in the KOCWIN dataset to the target structure, the MCI model and the log Kow-based model predict these esters reasonably well and there is a clear trend between the size, in terms of molecular weight, and experimental and predicted Koc values.

The adsorption potential for Ethylene distearate (CAS 627-83-8) is expected to be higher, due to the length of the fatty acid chain, and to range between 8.80 and 9.71 log units, indicating a high potential for adsorption.