Alcohols, C9-11, branched and linear, ethoxylated, sulfates, sodium salts

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:

Some of the constituents of the substance are not fully compliant with the applicability domain of the model. The maximum occurrence of aliphatic ether groups –C-O-C- in the training set of the model is equal to 2. Thus, constituents with an ethoxylation degree EO > 2 are outside 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. For more details please refer to the model description and the complete prediction report in the section `Attached 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 "Any other information on results incl. tables".

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. 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 Kow of: see attached information.

Type:

Koc

Value:

>= 2.28 - <= 142.6 L/kg

Temp.:

25 °C

Remarks on result:

other: Based on log Kow

Type:

log Koc

Value:

>= 0.36 - <= 2.15 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:

Some of the constituents of the substance are not fully compliant with the applicability domain of the model. The maximum occurrence of aliphatic ether groups –C-O-C- in the training set of the model is equal to 2. Thus, constituents with an ethoxylation degree EO > 2 are outside 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. For more details please refer to the model description and the complete prediction report in the section `Attached 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, MCI 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 "Any other information on results incl. tables".

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™ v4.11 (June 2017), KOCWIN v2.01, MCI based method

Type:

Koc

Value:

>= 165.3 - <= 1 751 L/kg

Temp.:

25 °C

Remarks on result:

other: Based on MCI

Type:

log Koc

Value:

>= 2.22 - <= 3.24 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

Alkyl ether sulfate constituents: log Koc = 2.22 - 3.24 (MCI method); log Koc = 0.36 - 2.15 (log Kow-based method) (QSAR, EPI Suite KOCWIN v2.01)

Additional information

Information on the adsorption potential of Alcohols, C9-11, branched and linear, ethoxylated, sulfates, sodium salts was generated using two QSAR models (MCI and log Kow – regression based methods) implemented within the EPI Suite KOCWIN v2.01.

 

Since the substance is a salt of UVCB nature and QSAR models cannot predict salts and UVCBs, representative structures were selected for QSAR estimations, in order to include those expected to have the minimum and maximum log Koc. The SMILES notations encoding representative structures were neutralized and the inorganic counter-ion was removed.

 

Predicted log Koc values of the alkyl ether sulfate constituents range from 2.22 to 3.24 (MCI method) and from 0.36 to 2.15 (log Kow-based method). Alkyl ether sulfate constituents with ethoxylation degree higher than 2 are not compliant with the applicability domain of both models because the maximum occurrence of aliphatic ether groups in the training set of both models is equal to 2. However, the reliability of the predictions for the upper boundaries is supported by clear trends between the alkyl chain length, presence of branching, ethoxylation degree and predicted Koc values.

 

Overall, the results for all constituents can be considered as reliable and used in a weight of evidence approach and the log Koc of the substance Alcohols, C9-11, branched and linear, ethoxylated, sulfates, sodium salts can be estimated to range between 2.22 and 3.24 (MCI method) and between 0.36 and 2.15 (log Kow-based method).