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Endpoint:
adsorption / desorption, other
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Principles of method if other than guideline:
Calculation based on equations developed by van Compernolle et al. (2006).
GLP compliance:
no
Type of method:
other: calculation
Media:
other: e.g. activated sludge, river water solids
Type:
log Koc
Value:
5.6 - 5.7 dimensionless
Temp.:
25 °C
Remarks on result:
other: The range of the calculated values represents the variation of carbon chain length and the degree of ethoxylation according to substance specifications.
Type:
Koc
Value:
398 107 - 550 808 L/kg
Temp.:
25 °C
Remarks on result:
other: The range of the calculated values represents the variation of carbon chain length and the degree of ethoxylation according to substance specifications.

Table 1: Range of calculated Koc and log Koc values according to substance specifications (carbon chain length, degree of ethoxylation)

Structure

Log Koc

Koc

Alcohol, C18

5.6

398107

Alcohol ethoxylate, C18, 1 EO

5.6

443609

Alcohol ethoxylate, C18, 2 EO

5.7

494311

Alcohol ethoxylate, C18, 3 EO

5.7

550808

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 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOCWIN v2.00, 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 R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOCWIN v2.00
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
Media:
soil
Details on test conditions:
BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v4.11, KOCWIN v2.00, Log Kow based method
Type:
Koc
Value:
>= 11 300 - <= 60 790 L/kg
Temp.:
25 °C
Remarks on result:
other: The range of the calculated values represents the variation of carbon chain length and the degree of ethoxylation according to substance specifications.
Type:
log Koc
Value:
>= 4.053 - <= 4.784 dimensionless
Temp.:
25 °C

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

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 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOCWIN v2.00

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 R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOCWIN v2.00, 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
Media:
soil
Details on test conditions:
BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v 4.11, KOCWIN v2.00, MCI based method
Type:
Koc
Value:
>= 8 329 - <= 15 470 L/kg
Temp.:
25 °C
Remarks on result:
other: The range of the calculated values represents the variation of carbon chain length and the degree of ethoxylation according to substance specifications.
Type:
log Koc
Value:
>= 3.921 - <= 4.19 dimensionless
Temp.:
25 °C
Remarks on result:
other: The range of the calculated values represents the variation of carbon chain length and the degree of ethoxylation according to substance specifications.

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

Description of key information

Koc = 8329 - 15470 L/kg (EPI Suite v4.11, KOCWIN v2.00, MCI based method)

Koc = 11300 - 60790 L/kg (EPI Suite v4.11, KOCWIN v2.00, Log Kow based method)

Koc = 398107 - 550808 L/kg (Calculation based on equations developed by van Compernolle et al. (2006))

Key value for chemical safety assessment

Koc at 20 °C:
8 329

Additional information

Experimental studies on adsorption/desorption of Octadecan-1-ol, ethoxylated are not available. The adsorption potential of the substance was therefore determined by QSAR-calculations (EPI Suite v4.11) using the KOCWIN v2.00 model based on the Molecular Connectivity Index (MCI) and the log Kow method. Smiles-codes of the unethoxylated alcohols as well as smiles-codes of the alcohol ethoxylates with an ethoxylation of 1 EO, 2 EO and 3 EO of the homologues with chain lengths of C18 were chosen as representatives of the mixture. The representative structures fall within the applicability domain of both models and thus the calculations are considered valid. The results are given as a range which represents the variation of carbon chain length and the degree of ethoxylation according to substance specifications. The calculated log Koc values range from 3.921 to 4.190 (MCI method) and 4.053 to 4.784 (log Kow method).

In addition, the Koc was determined according to a specific QSAR method, developed for alcohol ethoxylates from measured sorption data by van Compernolle et al. (2006). The work by these authors investigated the adsorption of several radio-labelled specific alcohol ethoxylate homologues onto activated sludge and river water solids. These results, together with results from validated published and unpublished work, were used to derive a Koc based sorption QSAR. The log Koc values estimated according to the method of van Compernolle et al. (2006) ranged from 5.6 to 5.7.

The available results indicate that Octadecan-1-ol, ethoxylated has the potential to adsorb onto sediment and suspended solids.