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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:
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:
The EPI (Estimation Programs Interface) Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp. (SRC).
2. MODEL (incl. version number)
Version 4.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
[Na]OS(=O)(=O)c1cc(ccc1C(C)CCCCCCCCCC)C(C)CCCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Individual estimation programs and/or their underlying predictive methods and equations have been described in numerous journal articles in peer-reviewed technical journals. In addition, EPI Suite™ has undergone detailed review by a panel of EPA’s independent Science Advisory Board (SAB), and its September 2007 report can be downloaded at https://yosemite.epa.gov/sab/sabproduct.nsf/02ad90b136fc21ef85256eba00436459/CCF982BA9F9CFCFA8525735200739805/$File/sab-07-011.pdf

5. APPLICABILITY DOMAIN
The intended application domain is organic chemicals. There are specific uses of EPI Suite™ that are not entirely appropriate for supporting; at present EPI Suite does not provide adequate coverage of nanoparticles, inorganic compounds, organo-metallic and some polymeric chemicals (as well as other 35 classes of chemicals). Application of EPI Suite™ to chemicals outside the domain of the training set is likely to result in unreliable estimates.
6. ADEQUACY OF THE RESULT
The physico-chemical property derived from EPI Suite™ Version 4.11 is scientifically reliable as it falls into its applicability organic substance domain. The derived value will not be used for hazard classification purposes however, it will allow us to predict fate and transport properties.
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:
MCI Method
Value:
ca. 7.101 dimensionless
Key result
Sample No.:
#1
Type:
Koc
Remarks:
MCI Method
Value:
ca. 12 610 000 L/kg
Key result
Sample No.:
#2
Type:
log Koc
Remarks:
Kow Method
Value:
ca. 5.793 dimensionless
Key result
Sample No.:
#2
Type:
Koc
Remarks:
Kow Method
Value:
620 400 L/kg
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 sulfonic acid, di-C10-14-alkyl derivs., sodium salts was determined by the computer program KOCWIN v2.00 (EPIWIN software v4.11) by US-EPA (ATL, 2017). 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 5.793 and the MCI method reveals a comparable value ranging of 7.101 as result.

Description of key information

The soil adsorption coefficient of benzenesulfonic acid, di-C10-14-alkyl derivs., sodium salts was determined by the computer program KOCWIN v2.00 (EPIWIN software v4.11) by US-EPA (ATL, 2017). The EPIWIN estimates the organic carbon-normalized adsorption coefficient for soil (and 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 5.793 and the MCI method reveals a comparable value of 7.101 as result. The Koc value used for risk assessment is the MCI method as it is believed the best estimate.

Key value for chemical safety assessment

Koc at 20 °C:
12 610 000

Additional information

[LogKoc: 7.101]