Registration Dossier

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Link to relevant study record(s)

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, 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.

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.