Dioctyl maleate, branched

Hydrolysis

Link to relevant study record(s)

Reference

Endpoint:

hydrolysis

Type of information:

experimental study

Adequacy of study:

key study

Study period:

14 September 2017 to 16 May 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

Justification for type of information:

1. SOFTWARE
Episuite V4.00 - V4.11

2. MODEL (incl. version number)
HYDROWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CCCCCCC(C)OC(=O)C=CC(=O)OC(C)CCCCCC
CHEM : Bernel Ester DCM, Dicapryl maleate (branched)
MOL FOR: C20 H36 O4
MOL WT : 340.51

Information on the validation and applicablity is contained below.

Qualifier:

no guideline followed

Principles of method if other than guideline:

Validated QSAR model. The substance falls within the specified validation and applicability domains.

GLP compliance:

yes (incl. QA statement)

Radiolabelling:

no

Analytical monitoring:

no

Estimation method (if used):

Hydrolysis as a Function of pH
Due to the low solubility and the practicality of developing a method that would have sufficient sensitivity, a practical determination of hydrolysis was technically not feasible.

Due to the low water solubility it was decided, in consultation with the Sponsor, that calculated values for the partition coefficient would be reported.

Calculation of Hydrolysis
The hydrolysis is predicted using the Estimation Program Interface (EPI ver. 4.11) developed by the United States Environmental Protection Agency (US EPA) (US EPA 2012). EPI Suite is used in the US EPA Pollution Prevention framework for the review of pre-manufacturing notice chemicals under the Toxic Substance Control Act (TSCA) and for the evaluation of the potential for chemicals to have persistent, bioaccumulative and toxic properties.
The programs within EPI Suite are able to predict physical chemical properties from chemical structure (in SMILES notation), chemical name or CAS number entries. The model within the suite, used to estimate the hydrolysis is:

• HYDROWIN: Estimates the hydrolysis of chemicals.

This program compares fragments of the test substance to a library of fragments to give hydrolysis half-lives at a pH of 7 and 8.

Positive controls:

no

Negative controls:

no

Preliminary study:

The calculated hydrolysis could not be made directly because there were no fragments in the comparison library, so substitutes were used. The full results are shown in Appendix 5.1

Transformation products:

not measured

Remarks:

Validated QSAR. No transformation products predicted.

Details on hydrolysis and appearance of transformation product(s):

The calculated hydrolysis could not be made directly because there were no fragments in the comparison library, so substitutes were used. The full results are shown in Appendix 5.1

pH:

7

DT50:

ca. 137.9 d

pH:

8

DT50:

ca. 13.786 d

Details on results:

Hydrolysis as a Function of pH
The calculated hydrolysis could not be made directly because there were no fragments in the comparison library, so substitutes were used. The half-life at pH 7 was 137.864 days and at pH 8 it was 13.786 days. The full results are shown in Appendix 5.

Validity criteria fulfilled:

not applicable

Remarks:

Validated QSAR

Conclusions:

The calculated hydrolysis could not be made directly because there were no fragments in the comparison library, so substitutes were used. The half-life at pH 7 was 137.864 days and at pH 8 it was 13.786 days.

Executive summary:

The calculated hydrolysis could not be made directly because there were no fragments in the comparison library, so substitutes were used. The half-life at pH 7 was 137.864 days and at pH 8 it was 13.786 days.

Description of key information

Validated QSAR model. The registered substance falls within the validation and applicability domains.