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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
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- CC(=O)C=Cc1ccccc1
- See also section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the KOC for the uncharged molecule; screening information on adsorption (and desorption) is required for substances manufactured or imported in quantities of 10 t/y or more (see also attached QPRF).
- See attached QPRF for reliability assessment.
Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
KOCWIN program (v4.10): scientifically accepted calculation method for soil adsorption estimation of organic chemicals. Two different models are used for this estimation: the Sabljic Molecular Connectivity Index (MCI) method as well as the so-called traditional method, which is based on the LogPow.

- Software tool(s) used including version: EPIWIN v4.1
- Model(s) used: KOCWIN v2.00
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
GLP compliance:
no
Remarks:
Not applicable.
Type of method:
other: QSAR estimation
Media:
soil
Specific details on test material used for the study:
CC(=O)C=Cc1ccccc1
Test temperature:
No details available.
Details on study design: HPLC method:
Not applicable.
Analytical monitoring:
not required
Details on sampling:
Not applicable.
Details on matrix:
Not applicable.
Details on test conditions:
Not applicable.
Computational methods:
Using the computer tool KOCWIN v2.00 by US-EPA (EPIWIN) the organic-normalized sorption coefficient for soil (soil adsorption, Koc) can be estimated. The following two different models are used: Salbjic molecular connectivity method (MCI) and the traditional method, which is based on the logPow value of the substance. In general, the MCI method is taken more seriously into account, due to the fact that it includes improved correction factors.
Type:
Koc
Value:
168.8 L/kg
Remarks on result:
other: LogPow-based estimate (traditional method)
Key result
Type:
Koc
Value:
184.4 L/kg
Remarks on result:
other: MCI method, includes improved correction factors - most relevant
Details on results (HPLC method):
Not applicable.
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.
Statistics:
Not applicable.
Validity criteria fulfilled:
yes
Remarks:
Scientifically accepted calculation method.
Conclusions:
The Koc of the substance benzalacetone was calculated to be 184.4 L/kg using the MCI method of KOCWIN program (v4.10), whereby the traditional method reveals a value of 168.8 L/kg. In general, the MCI method is taken more seriously into account, due to the fact that it includes improved correction factors.
Executive summary:

The prediction for soil adsorption property of the substance benzalacetone was determined by the computer program KOCWIN v2.00 (EPIWIN v4.1) by US-EPA. The program estimates the organic-normalized sorption coefficient for soil, which is designated as Koc. The following two models are used: the Salbjic molecular connectivity (MCI) method as well as the traditional method which is based on the logPow value of the substance. The MCI method is taken more seriously into account, due to the fact that is includes improved correction factors, which resulted in a Koc value of 184.4 L/kg. The traditional method gives a value of 168.8 L/kg.

Description of key information

Calculation with KOCWIN v2.00 (EPIWIN software by US-EPA): 184.4 L/kg (MCI Method), 168.8 L/kg (Traditional Method) - low soil adsorption potential

Key value for chemical safety assessment

Koc at 20 °C:
184.4

Additional information

The prediction for soil adsorption property of the substance benzalacetone was determined by the computer program KOCWIN v2.00 (EPIWIN v4.1) by US-EPA. The program estimates the organic-normalized sorption coefficient for soil, which is designated as Koc. The following two models are used: the Salbjic molecular connectivity (MCI) method as well as the traditional method which is based on the logPow value of the substance. The MCI method is taken more seriously into account, due to the fact that is includes improved correction factors, which resulted in a Koc value of 184.4 L/kg. The traditional method gives a value of 168.8 L/kg.