Registration Dossier
Registration Dossier
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EC number: 827-072-3 | CAS number: 100074-94-0
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- 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
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- SMILES: CCOC(=O)CC(=O)OCC(=O)OCC
- Key result
- Water solubility:
- 23 703.37 mg/L
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The estimated value for 2-ethoxy-2-oxoethyl ethyl malonate applying TEST models for water solubility was 23703.37 mg/L. The prediction, falls inside the applicability domain of the model and is considered reliable.
- Executive summary:
Regulatory purpose: This study was designed to generate estimated in silico (nontesting) data for water solubility for 2-ethoxy-2-oxoethyl ethyl malonate to be used in the regulatory framework of REACH. Water solubility = 23703.37 mg/L.
- Endpoint:
- water solubility
- 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
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- SMILES: CCOC(=O)CC(=O)OCC(=O)OCC
- Key result
- Water solubility:
- 14 910 mg/L
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The estimated value for 2-ethoxy-2-oxoethyl ethyl malonate applying WSKOWWIN models for water solubility was 14910 mg/L. The prediction, falls inside the applicability domain of the model and is considered reliable.
- Executive summary:
Regulatory purpose: This study was designed to generate estimated in silico (nontesting) data for water solubility for 2-ethoxy-2-oxoethyl ethyl malonate to be used in the regulatory framework of REACH. Water solubility = 14910 mg/L.
Referenceopen allclose all
The estimated value for 2-ethoxy-2-oxoethyl ethyl malonate applying TEST models for water solubility was 23703.37 mg/L. Furthermore, the compound falls inside the applicability domain of the model.
The estimated value for 2-ethoxy-2-oxoethyl ethyl malonate applying WSKOWWIN models for water solubility was 14910 mg/L. Furthermore, the compound falls inside the applicability domain of the model.
Description of key information
The water solubility (OECD 105) of 2-ethoxy-2-oxoethyl ethyl malonate was estimated using the TEST software and also the EPISUIT software (WSKOWWIN). The estimated value were 23703.37 mg/L and 14910 mg/L respectively.
Both predictions, fall inside the applicability domain of the models and are considered reliable. For this reason, the average value is made: Water solubility: (23703.37 + 14910 )/2 = 19306.68 mg/L.
Key value for chemical safety assessment
- Water solubility:
- 19 306.68 mg/L
Additional information
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