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Environmental fate & pathways

Adsorption / desorption

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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: The quoted value is an estimate based on an internationally recognised modelling programme.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
according to
Guideline:
other: The estimation for soil adsorption was performed with US-EPA software EPIWIN v4.11/KOCWIN v2.0. Two different models are used for this estimation: the Sabljic molecular connectivity (MCI) method as well as the so-called traditional method.
GLP compliance:
no
Remarks:
Not applicable
Type of method:
other: QSAR Prediction - EPIWIN v4.11/KOCWIN v2.0
Media:
soil
Test temperature:
Not Applicable
Details on study design: HPLC method:
Not Applicable
Analytical monitoring:
not required
Details on sampling:
Not Applicable
Details on matrix:
Not Applicble
Details on test conditions:
Not Applicble
Computational methods:
The soil adsorption can be calculated with the computer program EPIWIN v4.11/KOCWIN v2.0. This tool estimates the organic carbon-normalized adsorption coefficient for soil (and also for sediment), which is designated as Koc. Two different models are used for this estimation: the Sabljic molecular connectivity (MCI) method as well as with the traditional method which is based on logPow.
Key result
Sample No.:
#1
Type:
log Koc
Remarks:
Kow Method
Value:
> 3.558 - < 5.522 dimensionless
Key result
Sample No.:
#1
Type:
Koc
Remarks:
Kow Method
Value:
> 3 610 - < 333 000 dimensionless
Key result
Sample No.:
#2
Type:
log Koc
Remarks:
MCI Method
Value:
> 5.1 - < 6.86 dimensionless
Key result
Sample No.:
#2
Type:
Koc
Remarks:
MCI Method
Value:
> 126 000 - 7 240 000 dimensionless
Adsorption and desorption constants:
Not Applicable
Recovery of test material:
Not Applicable
Concentration of test substance at end of adsorption equilibration period:
Not Applicable
Concentration of test substance at end of desorption equilibration period:
Not Applicable
Details on results (Batch equilibrium method):
Not Applicable
Validity criteria fulfilled:
yes
Remarks:
Scientifically accepted calculation method
Conclusions:
The study report describes a scientifically accepted calculation method to determine the soil adsorption coefficient using the US-EPA software KOCWIN EPIWIN v4.11/KOCWIN v2.0. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
Executive summary:

The soil adsorption coefficient of benzene mono-C10-13-alkyl derivatives, distillation residues, sulfonated, sodium salts was determined by US EPA's computer program KOCWIN v2.00 (EPIWIN software v4.11) (ATL, 2016). This tool estimates the organic carbon-normalized sorption coefficient for soil (and also for sediment), which is designated as Koc. Two different models are used for this estimation: the Sabljic molecular connectivity (MCI) method as well as with the traditional method which is based on logPow. The traditional method gives a logKoc ranging from 3.375 to 6.783 and the MCI method reveals a comparable value ranging from 3.964 to 7.101 as result. The MCI method is taken more seriously into account due to the fact, that it includes improved correction factors.

Description of key information

The soil adsorption can be calculated with the computer program EPIWIN v4.11/KOCWIN v2.0. This tool estimates the organic carbon-normalized adsorption coefficient for soil (and also for sediment), which is designated as Koc. Two different models are used for this estimation: the Sabljic molecular connectivity (MCI) method as well as with the traditional method which is based on logPow.

Key value for chemical safety assessment

Koc at 20 °C:
129 307

Additional information

The soil adsorption coefficient of benzene mono-C10-13-alkyl derivatives, distillation residues, sulfonated, sodium salts was determined by the computer program KOCWIN v2.00 (EPIWIN software v4.11) by US-EPA (ATL, 2016). This tool estimates the organic carbon-normalized adsorption coefficient for soil (and also for sediment), which is designated as Koc. Two different models are used for this estimation: the Sabljic molecular connectivity (MCI) method as well as with the traditional method which is based on logPow. The traditional method gives a logKoc ranging from 3.558 to 5.522 and the MCI method reveals a comparable value ranging from 5.1 to 6.86 as result. Koc value to use for risk assessment 129307 (average KoC obtained from KoC Method)

[LogKoc: 5.1]