Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
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:
EPI Suite - Estimation Program Interface (KOWWIN)
Year:
1995
Bibliographic source:
Model developed by U.S. Environmental Protection Agency/ Syracuse Research Corporation

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
GLP compliance:
not specified

Test material

Constituent 1
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
Specific details on test material used for the study:
SMILES: CCOC(=O)CC(=O)OCC(=O)OCC

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
0.44
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 KOWWIN models for Log Pow was 0.44. 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 KOWWIN models for Log Pow was 0.44. 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 partition coefficient for 2-ethoxy-2-oxoethyl ethyl malonate to be used in the regulatory framework of REACH. Log Pow = 0.44.