Registration Dossier
Registration Dossier
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EC number: 237-696-2 | CAS number: 13927-77-0
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Remarks:
- KOCWIN v2.00
- 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 v2.00. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.
- Principles of method if other than guideline:
- KOCWIN v2.00 prediction for the soil adsorption coefficient.
- GLP compliance:
- no
- Type of method:
- other: QSAR MCI method
- Specific details on test material used for the study:
- - SMILES: [Ni](SC(=S)N(CCCC)CCCC)SC(=S)N(CCCC)CCCC
- Test temperature:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 1 795 000 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance falls within the applicability domain of the model.
- Type:
- log Koc
- Value:
- 6.254 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance falls within the applicability domain of the model.
Reference
Table: KOCWIN results
First Order Molecular Connectivity Index |
12.099 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
6.9072 |
Fragment Correction(s): |
|
Nitrogen to Carbon (aliphatic) (-N-C) |
-0.8509 |
Dithiocarbonyl (-S-C(=S)-N) |
0.1978 |
Corrected Log Koc |
6.2540 |
Estimated Koc: |
1.795E+006 |
Description of key information
The Koc of the test substance is calculated to be 1.795E+06 (KOCWIN v2.00 estimate; MCI method).
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 795 000
Additional information
KOCWIN v2.00 data was generated on the test substance to estimate the Koc. The MCI method is used as a more conservative approach over the Kow method. The QSAR model predicts that the Koc is 1.795E+06. The log Koc value is 6.254
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