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EC number: 244-121-9 | CAS number: 20941-65-5
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, but not (completely) 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. 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 v2.00 prediction for the soil adsorption coefficient, based on the estimated octanol-water partition coefficient.
- GLP compliance:
- no
- Type of method:
- other: QSAR Log Kow method
- Specific details on test material used for the study:
- - SMILES: CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC
- Test temperature:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 28 460 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance does not (completely) fall within the applicability domain of the model.
- Type:
- log Koc
- Value:
- 4.454 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance does not (completely) fall within the applicability domain of the model.
Reference
Table: KOCWIN results
Log Kow (KOWWIN estimate) |
4.39 |
Non-Corrected Log Koc (0.8679 logKow + 0.0004) |
3.3533 |
Fragment Correction(s): |
|
Nitrogen to Carbon (aliphatic) (-N-C) |
-0.1743 |
Dithiocarbonyl (-S-C(=S)-N) |
1.2753 |
Corrected Log Koc |
4.4543 |
Estimated Koc: |
2.846E+04 L/kg |
Description of key information
The Koc of the test substance is calculated to be 2.846E+04 L/kg(KOCWIN v2.00 estimate; Log Kow method).
Key value for chemical safety assessment
- Koc at 20 °C:
- 28 460
Additional information
KOCWIN v2.00 data was generated on the test substance to estimate the Koc using the Log Kow method. Even though KOCWIN's MCI method is generally considered more accurate, in this case it may be significantly overestimating the Koc (7.17E+07 L/kg) likely due to the uncertainty of the MCI method with metals (particularly Te) and the intrinsic hydrolytic instability of the substance. Therefore, the Koc prediction using the Log Kow method is deemed more appropriate. The QSAR model predicts that the Koc is 2.846E+04 L/kg. Even though the substance does not completely fall within the applicable domain of the model, the value is considered valid for the chemical safety assessment. The log Koc is 4.4543.
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