2-Butenedioic acid, 2-methyl-, 1,4-bis(2-ethylhexyl) ester, (2Z)-

Basic toxicokinetics

Administrative data

Endpoint:

basic toxicokinetics

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2016

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The assessment was related to the prediction of Estrogen Receptor Binding Affinity (ERBA) with the OECD QSAR Toolbox, reported in section 7.9.3., and rated as Klimisch 2.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to same study

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2016

Report date:

2016

Materials and methods

Objective of study:

metabolism

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Deviations:

no

Principles of method if other than guideline:

The main metabolites of the test substance were predicted by OECD QSAR Toolbox 3.3.5.17 Database version: 3.8.3/3.1.2.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

1,4-bis(2-ethylhexyl) (2Z)-2-methylbut-2-enedioate

EC Number:

807-715-4

Cas Number:

1354569-12-2

Molecular formula:

C21 H38 O4

IUPAC Name:

1,4-bis(2-ethylhexyl) (2Z)-2-methylbut-2-enedioate

Test material form:

other: liquid

Details on test material:

SMILES CCCCC(CC)COC(=O)C=C(C)C(=O)OCC(CC)CCCC
InChI 1S/C21H38O4/c1-6-10-12-18(8-3)15-24-20(22)14-17(5)21(23)25-16-19(9-4)13-11-7-2/h14,18-19H,6-13,15-16H2,1-5H3/b17-14-

Administration / exposure

Details on exposure:

A QSAR prediction - please see details in the attachment.

Details on study design:

A QSAR prediction - please see details in the attachment.

Results and discussion

Main ADME results

Type:

metabolism

Results:

The identified main 6 metabolites are 2-ethylhexanol, citraconic acid, 2-ethylhexanal, 2-ethylcaproic acid and two longer chain substances with SMILES and molecular structure (see attachment).

Metabolite characterisation studies

Metabolites identified:

yes

Details on metabolites:

The 6 predicted metabolites were (see attachment):
1. 2-Ethylhexanol, SMILES: CCCCC(CC)CO, MW: 130.228 g/mol
2. Unidentified longer chain substance, SMILES: CCCCC(CC)COC(=O)C=C(C)C(O)=O
3. Unidentified longer chain substance, SMILES: CCCCC(CC)COC(=O)C(C)=CC(O)=O
4. Citraconic acid SMILES: CC(=CC(O)=O)C(O)=O, MW: 130.099 g/mol
5. 2-Ethylhexanal SMILES: CCCCC(CC)C=O MW: 128.212 g/mol
6. 2-Ethylcaproic acid, SMILES: CCCCC(CC)C(O)=O, MW: 144.211 g/mol

Applicant's summary and conclusion

Conclusions:

Interpretation of results (migrated information): other:
The identified main 6 metabolites are 2-ethylhexanol, citraconic acid, 2-ethylhexanal, 2-ethylcaproic acid and two unidentified longer chain subatances with SMILES and molecular structure (see attachment).

Executive summary:

The identified main 6 metabolites are 2-ethylhexanol, citraconic acid, 2-ethylhexanal, 2-ethylcaproic acid and two unidentified longer chain subatances with SMILES and molecular structure (see attachment). The reliability is rated as Klimisch 2, as it was part of the ERBA QSAR reported in detail in section 7.9.3.