Registration Dossier
Registration Dossier
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EC number: 625-309-3 | CAS number: 6574-97-6
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- 1. SOFTWARE and MODEL
Wskowwin v.142
2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
N#Cc1cccc(c1Cl)Cl
3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Meylan, W.M. P.H. Howard and R.S. Boethling. 1996. Improved method for estimating water solubility from octanol/water partition coefficient. Environ. Toxicol. Chem. 15: 100-106.
4. APPLICABILITY DOMAIN
Molecule does not fit the exclusion criteria, so it is “in-domain”.
5. ADEQUACY OF THE RESULT
Predicted result for the endpoint “water solubility”.
Data source
Reference
- Reference Type:
- other: QSAR calculation
- Title:
- Unnamed
- Year:
- 2 016
Materials and methods
- Principles of method if other than guideline:
- see "justification for type of information"
Test material
- Reference substance name:
- 2,3-dichlorobenzonitrile
- EC Number:
- 625-309-3
- Cas Number:
- 6574-97-6
- Molecular formula:
- C7H3NCl2
- IUPAC Name:
- 2,3-dichlorobenzonitrile
- Reference substance name:
- Water
- EC Number:
- 231-791-2
- EC Name:
- Water
- Cas Number:
- 7732-18-5
- Molecular formula:
- H2O
- IUPAC Name:
- Water
- Reference substance name:
- unknown
- IUPAC Name:
- unknown
- Test material form:
- solid: bulk
- Details on test material:
- This composition is the usual techical grade of AlzChem AG. It will be used when test substance has this composition (or is very closed) or no specific information is available.
Constituent 1
impurity 1
impurity 2
Results and discussion
Water solubility
- Key result
- Water solubility:
- ca. 93.37 mg/L
- Remarks on result:
- other: QSAR calculation
Applicant's summary and 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.
