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
Adequacy of study:
weight of evidence
Study period:
2018
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:
QSAR prediction, KOCWIN v2.00
Qualifier:
according to guideline
Guideline:
other: KOCWIN v2.00
Deviations:
not applicable
GLP compliance:
no
Type of method:
other: KOCWIN v2.00
Specific details on test material used for the study:
Smiles: O=C1NC(=O)NC(=O)C1N=Nc2ccc(cc2)C3=Nc4ccc(C)c(S(=O)(=O)ON(H)(CCO)(CCO)CCO)c4S3
Test temperature:
25 deg C
Key result
Sample No.:
#1
Type:
log Koc
Remarks:
Koc estimate from MCI
Value:
2.496 dimensionless
Temp.:
25 °C
Remarks on result:
other: Predicted by QSAR KOCWIN 2.00
Sample No.:
#1
Type:
Koc
Remarks:
MCI based estimate
Value:
313.6 L/kg
Temp.:
25 °C
Remarks on result:
other: Based on QSAR prediction
Sample No.:
#1
Type:
Koc
Remarks:
Estimate based on Log Kow
Value:
29.44 L/kg
Temp.:
25 °C
Remarks on result:
other: Based on QSAR estimation
Sample No.:
#1
Type:
log Koc
Value:
1.469 dimensionless
Temp.:
25 °C
Remarks on result:
other: Estimation based on QSAR
Validity criteria fulfilled:
yes
Conclusions:
Estimated Log Koc based on the MCI = 1.47 and based on log Kow = 2.496.

Description of key information

A worst case Log Koc of 2.496 is selected as determined by QSAR (KOCWIN 2.00) using the molecular connectivity index. Adsorption to soil is not expected.

Key value for chemical safety assessment

Koc at 20 °C:
313.6

Additional information