Fatty acids, C16-18, esters with diethylene glycol

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: 15.85.

Type:

Koc

Value:

2 954 000 000 L/kg

Temp.:

25 °C

Remarks on result:

other: Based on log Kow

Type:

log Koc

Value:

9.47 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:

510 700 000 L/kg

Temp.:

25 °C

Remarks on result:

other: Based on MCI

Type:

log Koc

Value:

8.708 dimensionless

Temp.:

25 °C

Remarks on result:

other: based on MCI

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

Reference 3

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 and falling into its applicability domain, with adequate and reliable documentation / justification

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: 6.00.

Type:

Koc

Value:

4 745 L/kg

Temp.:

25 °C

Remarks on result:

other: Based on log Kow

Type:

log Koc

Value:

3.676 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 4

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 and falling into its applicability domain, with adequate and reliable documentation / justification

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:

1 857 L/kg

Temp.:

25 °C

Remarks on result:

other: Based on MCI

Type:

log Koc

Value:

3.269 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

Log Koc > 3 (QSAR, EPI Suite KOCWIN v2.01)

Additional information

Information on the adsorption potential of Fatty acids, C16-18, esters with diethylene glycol (CAS No. 85116-97-8) was generated using two QSAR models (MCI and log Pow - regression based methods) implemented within the EPI Suite KOCWIN v2.01. Since the substance is of UVCB nature, two representative constituents were selected for QSAR estimations: a monoester constituent (2-(2-hydroxyethoxy)ethyl hexadecanoate) and a diester constituent (oxydi(ethane-2,1-diyl) dioctadecanoate).

Predicted log Koc values of the monoester constituent (2-(2-hydroxyethoxy)ethyl hexadecanoate) were 3.27 and 3.68, based on MCI and log Kow-based models, respectively, and the constituent falls into the applicability domain of the models.

Predicted log Koc values of the diester constituent (oxydi(ethane-2,1-diyl) dioctadecanoate) were 8.71 and 9.47, based on MCI and log Kow-based models, respectively and the constituent falls outside the applicability domain of the models due to its high log Kow. However, the predictions of both models were supported by fatty acid esters from the models’ dataset, retrieved by OECD QSAR Toolbox v4.5. Despite the low structural similarity to the target constituent, both models predict these fatty acid esters reasonably well and there is a clear trend between the size, in terms of molecular weight, and experimental and predicted Koc values.

In conclusion, the results for all constituents can be used in a weight of evidence approach and the log Koc of the substance Fatty acids, C16-18, esters with diethylene glycol (CAS No. 85116-97-8) can be estimated to range between 3.27 and 9.47.