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Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
25 MAY 2022
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
OECD QSAR toolbox v4.5

2. MODEL (incl. version number)
KOCWIN v2.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CP(=O)(Oc1ccccc1)Oc1ccccc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the QMRF attached under 'Attached justification'.

5. APPLICABILITY DOMAIN
Please refer to the QPRF attached under 'Attached justification'.
Guideline:
other: REACH guidance on QSARs Chapter R.6
Version / remarks:
May 2008
Principles of method if other than guideline:
Software tool(s) used including version: OECD QSAR toolbox v4.5, EPI Suite v4.11
- Model(s) used: KOCWIN v2.01
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
Specific details on test material used for the study:
CP(=O)(Oc2ccccc2)Oc1ccccc1
Key result
Type:
Koc
Value:
266.8
Remarks on result:
other: MCI Method
Type:
Koc
Value:
214.1
Remarks on result:
other: estimated from logKow
Validity criteria fulfilled:
yes
Remarks:
Scientifically accepted calculation method.
Conclusions:
The Koc value is calculated to be 266.8 L/kg using MCI method by US-EPA software KOCWIN v2.01. It is considered to be in the applicability domain of this model.
Executive summary:

The soil adsorption coefficient of test substance was determined by KOCWIN v2.01 (EPIWIN software) by US-EPA . The traditional log Kow-based method gives a Koc value of 214.1 L/kg. The MCI method shows a value of 266.8 L/kg. The MCI method is taken more seriously into account due to the fact, that it includes improved correction factors. The predicted substance falls into the MW range of the training set compounds. Thus, it is considered to be in the applicability domain of this model.

Description of key information

Calculation with KOCWIN v2.01 (EPIWIN software by US-EPA): 266.8 L/kg (MCI Method)

Key value for chemical safety assessment

Koc at 20 °C:
266.8

Additional information

The soil adsorption coefficient of test substance was determined by KOCWIN v2.01 (EPIWIN software) by US-EPA . The traditional log Kow-based method gives a Koc value of 214.1 L/kg. The MCI method shows a value of 266.8 L/kg. The MCI method is taken more seriously into account due to the fact, that it includes improved correction factors. The predicted substance falls into the MW range of the training set compounds. Thus, it is considered to be in the applicability domain of this model.