Registration Dossier
Registration Dossier
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EC number: 606-936-1 | CAS number: 2210-24-4
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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
: EpiWeb v4.10
2. MODEL (incl. version number) : WSKow v1.41
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C=CC(=O)Nc1ccccc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
See the attached article (Meylan 1996) as QMRF
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
logKow, melting point and molecular weight all fall within the applicability domain of the QSAR (see QMRF attached).
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
The prediction shows that the substance is highly soluble in water.
Data source
Reference
- Reference Type:
- publication
- Title:
- IMPROVED METHOD FOR ESTIMATING WATER SOLUBILITY FROM OCTANOL/WATER PARTITION COEFFICIENT
- Author:
- Meylan, W.M.
Howard, P.H.
Boethling, R.S. - Year:
- 1 996
- Bibliographic source:
- Environmental Toxicology and Chemistry, Vol. 15, No. 2, pp. 100–106, 1996
Materials and methods
Test guideline
- Guideline:
- other: ECHA guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals, March 2008
- GLP compliance:
- not specified
- Type of method:
- other: WSKOW v1.42; estimated with Log Kow = 1.45
Test material
- Reference substance name:
- N-phenylprop-2-enamide
- EC Number:
- 606-936-1
- Cas Number:
- 2210-24-4
- Molecular formula:
- C9 H9 N O
- IUPAC Name:
- N-phenylprop-2-enamide
- Details on test material:
- SMILES: C=CC(=O)Nc1ccccc1
CAS No: 2210-24-4
Constituent 1
Results and discussion
Water solubility
- Water solubility:
- 11.28 g/L
- Temp.:
- 25 °C
- Remarks on result:
- other: log Pow of 1 (measured value) was used
Applicant's summary and conclusion
- Conclusions:
- The water solubility was estimated at 11.28 g/L using the WSKowwin model v1.41 (EpiSuite v4.10).
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