Registration Dossier
Registration Dossier
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EC number: 265-314-4 | CAS number: 65036-46-6
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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.
Reference
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
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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