Registration Dossier
Registration Dossier
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EC number: 219-251-4 | CAS number: 2396-61-4
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 Vers. 4.11
2. MODEL (incl. version number)
WSKOW 1.42
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS-No.: 2396-61-4
Smiles: O(CCCO)CCCO
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The documentation of the QSAR Models are available via the help function of the EpiSuite Software. The training and validity sets are
available at http://esc.syrres.com/interkow/EpiSuiteData.htm.
Similar substances such as several propandiols (substituted) and aliphatic alcoholes are included in the training sets.
The results of the estimation is supported by read across data from similar substances and from qualitative laboratory experiments of
the registrant, which showed a complete miscibility of the substance in water.
Data source
Reference
- Title:
- EPISUITE 4.11 WSKOWWIN
- Year:
- 2 012
- Bibliographic source:
- WSKOWWIN 1.42 (Meylan and Howard, 1994)
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1994a. Upgrade of PCGEMS Water Solubility Estimation Method (May 1994 Draft). prepared for Robert S. Boethling, U.S. Environmental Protection Agency, Office of Pollution Prevention and Toxics, Washington, DC; prepared by Syracuse Research Corporation, Environmental Science Center, Syracuse, NY 13210.
Meylan, W.M. and P.H. Howard. 1994b. Validation of Water Solubility Estimation Methods Using Log Kow for Application in PCGEMS & EPI (Sept 1994, Final Report). prepared for Robert S. Boethling, U.S. Environmental Protection Agency, Office of Pollution Prevention and Toxics, Washington, DC; prepared by Syracuse Research Corporation, Environmental Science Center, Syracuse, NY 13210.
Test material
- Reference substance name:
- 3,3'-oxydipropanol
- EC Number:
- 219-251-4
- EC Name:
- 3,3'-oxydipropanol
- Cas Number:
- 2396-61-4
- Molecular formula:
- C6H14O3
- IUPAC Name:
- 3-(3-hydroxypropoxy)propan-1-ol
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- SMILES : O(CCCO)CCCO
Results and discussion
Water solubility
- Key result
- Water solubility:
- 232 g/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value
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.
