Registration Dossier
Registration Dossier
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EC number: 813-556-1 | CAS number: 78366-85-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2019-01-29
- 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:
- Due to the potential decomposition of the test item in water (hydrolysis and/or formation of oxidation products, see IUCLID section 4.8 and 6.1.1) the experimental study for the determination of log Pow is technically not feasible and therefore QSAR estimation is used to cover the endpoint. The estimated log Pow exceeds the regulatory cutoff value of 3. Therefore, this data does not underestimate any risk.
Please refer to QPRF/QMRF documentation for detailed information on model suitability. - Qualifier:
- according to guideline
- Guideline:
- other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- QSAR prediction using KOWWIN v1.68 of EpiSuite v4.11. QSAR calculation is based on the fragment constant methodology.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: O=C(N1CCCS)N(CCCS)C(N(CCCS)C1=O)=O
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.36
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not available in QSAR prediction
- Details on results:
- see QPRF/QMRF
- Conclusions:
- The estimated log Pow = 5.36 for the test item is comparably high and suggests hydrophobic properties associated with a great potential for adsorption and bioaccumulation.
- Executive summary:
The estimated log Pow = 5.36 for the test item is comparably high and suggests hydrophobic properties associated with a great potential for adsorption and bioaccumulation. The test item is considered to be partly in the applicability domain of the model and the result is considered adequate for a regulatory conclusion.
Reference
Description of key information
The estimated log Pow = 5.36 for the test item is comparably high and suggests hydrophobic properties associated with a great potential for adsorption and bioaccumulation.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.36
- at the temperature of:
- 20 °C
Additional information
The test item is considered to be partly in the applicability domain of the model and the result is considered adequate for a regulatory conclusion.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
