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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Validated QSAR model
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
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
Key result
Type:
log Koc
Value:
3 - 3.2 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.
Key result
Type:
Koc
Value:
1 057 - 1 462 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.

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

Structure

Koc

Log Koc

Alcohol, C 10

1057

3.0

Alcohol ethoxylate, C10, 1 EO

 

1178

 

3.1

Alcohol ethoxylate, C10, 3 EO

 

1462

 

3.2

Description of key information

Due to the specificity of the work carried out by Campernolle et al. (2006) for alcohol ethoxylates, the lowest resulting Koc value based on their model are used for further assessment (1057 L/kg, low mobility in soil). The calculated Koc values for the selected constituents of Decan-1 -ol, ethoxylated (1 -2.5EO) are ranging from 68.45 L/kg to 1462 L/kg, indicating that the constituents are mobile in soil (low-high) according to McCall et al., 1981

Key value for chemical safety assessment

Koc at 20 °C:
1 057

Additional information

The adsorption potential of decan-1 -ol, ethoxylated (1 -2.5 moles EO) (CAS 26183 -52 -8) was determined by using EPIWIN QSAR-model (SRC KOCWIN v 2.01). 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 KOCWIN. 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 KOCWIN calculation for decan-1-ol, ethoxylated (1-2.5 moles EO) range from 68.45 - 127.1 L/kg (MCI method) and 75.71 to 231.5 (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 of decan-1-ol, ethoxylated (1-2.5 moles EO) the log Koc values estimated according to the method of van Compernolle et al. (2006) ranged from 1057 L/kg to 1462 L/kg.