Registration Dossier
Registration Dossier
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EC number: 219-014-5 | CAS number: 2314-97-8
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Remarks:
- KOCWIN v2.01
- 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:
- Estimation of the soil adsorption coefficient using KOCWIN v2.01. QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) are attached to this IUCLID record.
- Principles of method if other than guideline:
- KOCWIN v2.01 prediction for the soil adsorption coefficient, based on the Molecular Connectivity Index (MCI).
- GLP compliance:
- no
- Type of method:
- other: MCI method
- Specific details on test material used for the study:
- - SMILES: FC(F)(F)I
- Test temperature:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 43.89 L/kg
- Temp.:
- 25 °C
Reference
Table: KOCWIN results
First Order Molecular Connectivity Index |
2.000 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
1.6424 |
Corrected Log Koc |
1.6424 |
Over Correction Adjustment to Lower Limit Log Koc |
NONE |
Estimated Koc: |
43.89 L/kg |
Description of key information
The Koc of the test substance is calculated to be 43.89 L/kg (KOCWIN v2.01 estimate; MCI method).
Key value for chemical safety assessment
- Koc at 20 °C:
- 43.89
Additional information
Due to the low partition coefficient (Log Kow <3), which is related to the adsorption potential of the substance, the study does not need to be conducted. Therefore, KOCWIN v2.01 data was generated on the test substance to estimate the Koc using the MCI method. The KOCWIN's MCI method is generally considered more accurate. The QSAR model predicts that the Koc is 43.89 L/kg. The substance falls within the applicable domain of the model and the value is considered valid for the chemical safety assessment. The log Koc is 1.6424.
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