Registration Dossier

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:
2018-06-27
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:
1. SOFTWARE
EPIWIN v4.1

2. MODEL (incl. version number)
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C(C)(C)COP1(OCCCCC)S[Zn]2(SP(OC(C)C)(OCCCCC)=S2)S=1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF

5. APPLICABILITY DOMAIN
please refer to attached QPRF

Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPIWIN v4.1
- Model(s) used: KOCWIN v2.00
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
Specific details on test material used for the study:
C(C)(C)COP1(OCCCCC)S[Zn]2(SP(OC(C)C)(OCCCCC)=S2)S=1
Type:
Koc
Value:
13.69 L/kg
Temp.:
25 °C
Remarks on result:
other: log Kow methodology
Key result
Type:
Koc
Value:
33 430 000 L/kg
Temp.:
25 °C
Remarks on result:
other: MCI methodology
Validity criteria fulfilled:
yes
Conclusions:
A Koc of 3.343E7 L/kg and 13.69 L/kg was obtained with the MCI and the logKow method, respectively.
Executive summary:

The Koc was determined by the QSAR model KOCWIN v2.00 for one exemplary structure of the UVCB (please refer to attached figure). The MCI (molecular connectivity index) and logKow methodology were applied. For the log Kow method the measured logKow of 1.13 was user-entered. A Koc of 3.343E7 L/kg and 13.69 L/kg was obtained with the MCI and the logKow method, respectively.

The Koc of 3.343E7 L/kg derived by the MCI methodology is taken as key value, since the MCI method is more robust.

Description of key information

The Koc was determined by the QSAR model KOCWIN v2.00 for one exemplary structure of the UVCB (please refer to attached figure). The MCI (molecular connectivity index) and logKow methodology were applied. For the log Kow method the measured logKow of 1.13 was user-entered. A Koc of 3.343E7 L/kg and 13.69 L/kg was obtained with the MCI and the logKow method, respectively.

The Koc of 3.343E7 L/kg derived by the MCI methodology is taken as key value, since the MCI method is more robust.

Key value for chemical safety assessment

Koc at 20 °C:
33 430 000

Additional information

[LogKoc: 7.52]