Registration Dossier
Registration Dossier
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EC number: 827-072-3 | CAS number: 100074-94-0
Boiling point
Administrative data
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- November 2018
- 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
Data source
Reference
- Title:
- T.E.S.T (Toxicity Estimation Software Tool) v4.2.1
- Year:
- 2 016
- Bibliographic source:
- Model developed by U.S. EPA/National Risk Management Research Laboratory/Sustainable Technology Division
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 103 (Boiling Point/Boiling Range)
- GLP compliance:
- not specified
Test material
- Reference substance name:
- 3-~{O}-(2-ethoxy-2-oxoethyl) 1-~{O}-ethyl propanedioate
- Cas Number:
- 100074-94-0
- Molecular formula:
- C9H14O6
- IUPAC Name:
- 3-~{O}-(2-ethoxy-2-oxoethyl) 1-~{O}-ethyl propanedioate
Constituent 1
- Specific details on test material used for the study:
- SMILES: CCOC(=O)CC(=O)OCC(=O)OCC
Results and discussion
Boiling point
- Key result
- Boiling pt.:
- 247.4 °C
- Remarks on result:
- other: QSAR predicted value
Any other information on results incl. tables
The estimated value for 2-ethoxy-2-oxoethyl ethyl malonate applying TEST models for boiling point was 247.40ºC. Furthermore, the compound falls inside the applicability domain of the model.
Applicant's summary and conclusion
- Conclusions:
- The estimated value for 2-ethoxy-2-oxoethyl ethyl malonate applying TEST models for boiling point was 247.40ºC. Furthermore, the compound falls inside the applicability domain of the model.
- Executive summary:
Regulatory purpose: This study was designed to generate estimated in silico (nontesting) data for boiling point for 2-ethoxy-2-oxoethyl ethyl malonate to be used in the regulatory framework of REACH. Boiling point = 247.40ºC
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