Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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EC number: 203-207-6 | CAS number: 104-49-4
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance does not dissolve in water or in octanol
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 1 (reliable without restriction)
- 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
EPI Suite 4.11 and Danish QSAR database
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1cc(ccc1N=C(=O))N=C=O - Qualifier:
- no guideline required
- Principles of method if other than guideline:
- - Software tool(s) used including version:
EPI Suite 4.11 and Danish QSAR Database
- Model(s) used: KOWWIN v1.68
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference' - Key result
- Type:
- log Pow
- Partition coefficient:
- 3.19
- Temp.:
- 20 °C
- pH:
- 7.7
- Conclusions:
- According to QSAR calculation via EPI Suite and Danish QSAR Database with the model KOWWIN, the estimated log Kow is 3.19.
Referenceopen allclose all
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.19
- at the temperature of:
- 20 °C
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.
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.
