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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
The Koc has been estimated from EpiSuite. Only components present in concentration above 1wt% were included.
EpiSuite calculations on all identified components in the UVCB substance (>1wt%) have then been carried out and used. The below smiles notations were used:
C(O)C(O)C(O)
OCC(O)COCC(O)C(O)
OCC(O)COCC(O)COCC(O)CO
C(O)C(O)C(OC(=O)CCCCCCCCCCC)
OCC(O)COCC(O)C(OC(=O)CCCCCCCCCCC)
OCC(O)COCC(O)C(OC(=O)CCCCCCCCCCCCC)
OCC(O)COCC(O)C(OC(=O)CCCCCCCCCCCCCCC)
OCC(O)COCC(O)C(OC(=O)CCCCCCCCCCCCCCCCC)
OCC(O)COCC(O)COCC(OC(=O)CCCCCCCCCCC)CO
OCC(O)COCC(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)
OCC(O)COCC(OC(=O)CCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)
OCC(O)COCC(OC(=O)CCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)
OCC(O)COCC(OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)
OCC(O)COCC(OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCC)
OCC(O)COCC(OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCCCC)
OCC(O)COCC(OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCCCCCC)
Qualifier:
no guideline followed
Principles of method if other than guideline:
The Koc has been estimated from EpiSuite
GLP compliance:
no
Type of method:
other: Calculation
Media:
other: Organic carbon
Test temperature:
25oC
Computational methods:
LogKoc has been calculated by Epi Suite using the calculated logPow.
Key result
Sample No.:
#1
Type:
log Koc
Value:
> 1.8 - <= 6.5 L/kg
pH:
7
Temp.:
25 °C
% Org. carbon:
100
Validity criteria fulfilled:
yes
Conclusions:
The organic carbon-water partition coefficient, log KOC, is found to be in the range of 1.8 to 6.5 for all substances present in >1wt% in the UVCB-substance. The concentration weighted average was found at 2.1-3.1. These findings are based on US EPA Epi Suite v4.0 calculations.
Executive summary:

The organic carbon-water partition coefficient, log KOC, is found to be in the range of 1.8 to 6.5 for all substances present in >1wt% in the UVCB-substance. The concentration weighted average was found at 2.1-3.1. These findings are based on US EPA Epi Suite v4.0 calculations.

Description of key information

The organic carbon-water partition coefficient, log KOC, is found to be in the range of 1.8 to 6.5 for all substances present in >1wt% in the UVCB-substance. The concentration weighted average was found at 2.1-3.1. These findings are based on US EPA Epi Suite v4.0 calculations.

Key value for chemical safety assessment

Koc at 20 °C:
1 166

Additional information

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