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Physical & Chemical properties

Water solubility

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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:
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

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.

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:
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

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.

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.

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