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Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
6 FEB 2023
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
EpiSuite v4.11, OECD QSAR Toolbox v4.5

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C1C(O)C(C(O)C(O)C(O)CO)O[Mn]2(O[Mn]3(OC(=O)C(O)C(C(O)C(O)C(O)CO)O3)O2)O1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to QMRF attached

5. APPLICABILITY DOMAIN
Please refer to QPRF attached
Guideline:
other: REACH Guidance R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPIWIN v4.11
- Model(s) used: KOCWIN v2.01
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Specific details on test material used for the study:
O=C1C(O)C(C(O)C(O)C(O)CO)O[Mn]2(O[Mn]3(OC(=O)C(O)C(C(O)C(O)C(O)CO)O3)O2)O1
Computational methods:
- Adsorption coefficient per organic carbon (Koc): prediction according to MCI method and Kow method with KOCWIN v2.01
Type:
Koc
Remarks:
Kow method
Value:
0 L/kg
Type:
Koc
Remarks:
MCI method
Value:
978.7 L/kg
Key result
Type:
log Koc
Remarks:
MCI method
Value:
2.99 dimensionless
Type:
log Koc
Remarks:
Kow method
Value:
-8.94 dimensionless
Conclusions:
The logKoc determined by KOCWIN v2.01 was 2.99 and -8.94 for the MCI and Kow method, respectively.
Executive summary:

The logKoc was determined by KOCWIN v2.01, which is implemented in the tool EPIWIN v4.11. The logKoc was 2.99 and -8.94 for the MCI and Kow method, respectively.

Description of key information

The logKoc was determined by KOCWIN v2.01, which is implemented in the tool EPIWIN v4.11. The logKoc was 2.99 and -8.94 for the MCI and Kow method, respectively.

Key value for chemical safety assessment

Koc at 20 °C:
978.7

Additional information