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Adsorption / desorption

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Endpoint:
adsorption / desorption
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
Justification for type of information:
QSAR prediction
Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: calculation
Media:
soil
Type:
log Koc
Value:
3.51 - 4.24
Temp.:
25 °C
Remarks on result:
other: Based on log Pow - 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:
3 242 - 17 230
Temp.:
25 °C
Remarks on result:
other: Based on log Pow - 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 (C: carbon chain length, EO: degree of ethoxylation)

C EO Koc log Koc
16 0 17230 4.2362
1 9915 3.9963
3 3242 3.5109
Endpoint:
adsorption / desorption
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
Justification for type of information:
QSAR prediction
Principles of method if other than guideline:
Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: calculation
Media:
soil
Type:
log Koc
Value:
3.4 - 3.67
Temp.:
25 °C
Remarks on result:
other: Based on MCI - 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:
2 508 - 4 658
Temp.:
25 °C
Remarks on result:
other: Based on MCI - 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 (C: carbon chain length, EO: degree of ethoxylation)

C EO Koc log Koc
16 0 4658 3.6682
1 3789 3.5786
3 2508 3.3993
Endpoint:
adsorption / desorption
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
Justification for type of information:
QSAR prediction
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:
4.96 - 5.1 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:
90 365 - 125 026 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 (C: carbon chain length, EO: degree of ethoxylation).

C EO Log Koc Koc
16 0 4.956 90365
1 5.003 100693
2 5.050 112202
3 5.097 125026

Description of key information

Based on the composition of the mixture the weighted average of the Koc values was calculated to be 107152 L/kg. This value is used for the determination of PNECsediment with the equilibrium partitioning method.

Key value for chemical safety assessment

Additional information

Adsorption was determined by using EPIWIN QSAR-model (SRC KOCWIN v 2.00). As the determination of a mixture Koc-value was impossible, Koc-values for the pure homologues contained in the mixture were calculated. Therefore smiles-codes of the unethoxylated alcohols as well as smiles-codes of the alcohol ethoxylates containing 1 EO and 3 EO of each of the homologues contained in the mixture were entered in EPIWIN. The result is given as range of the calculated values representing the variation of carbon chain length and the degree of ethoxylation according to substance specifications. The log Koc values from EPIWIN calculation for hexadecan- l-ol, ethoxylated (C16, < 2.5 EO) range from 3.40 to 3.67 (MCI method) and 3.51 to 4.24 (log Kow method). 

Additionally 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 has 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. It can be expected that the work carried out by van Compernolle et al. (2006) describes the adsorption properties of alcohol ethoxylates more specific than the EPIWIN model. Hence the Koc-values determined according to the method of van Compernolle et al. (2006) are used for further assessment. In case hexadecan- l-ol, ethoxylated (C16, < 2.5 EO) the log Koc values estimated according to the method of van Compernolle et al. (2006) ranged from 4.96 to 5.10. Based on the composition of the mixture the weighted average of the Koc values was calculated to be 107152 L/kg. This value is used for the determination of PNECsediment with the equilibrium partitioning method.