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Reference
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.

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