(Z)-hex-3-enyl isobutyrate

Genetic toxicity: in vitro

Administrative data

Endpoint:

in vitro gene mutation study in bacteria

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

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
QSAR Toolbox 3.4.0.17

2. MODEL (incl. version number)
Database version: 3.8.8/3.1.2

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCC=CCCOC(=O)C(C)C

Cross-reference

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2017

Report date:

3017

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 471 (Bacterial Reverse Mutation Assay)

Version / remarks:

Experimental data taken from the OECD [Q]SAR Toolbox

Deviations:

not specified

Principles of method if other than guideline:

[Q]SAR prediction for S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102 using the OECD [Q]SAR Toolbox.

GLP compliance:

not specified

Type of assay:

bacterial reverse mutation assay

Test material

Test material information

Constituent 1

Reference substance name:

(Z)-hex-3-enyl isobutyrate

EC Number:

255-424-0

EC Name:

(Z)-hex-3-enyl isobutyrate

Cas Number:

41519-23-7

Molecular formula:

C10H18O2

IUPAC Name:

(Z)-hex-3-enyl isobutyrate

Specific details on test material used for the study:

Chemical name(s):
propanoic acid, 2-methyl-, 3-hexenyl ester, (z)-
(z)-hex-3-enyl isobutyrate
(3z)-hex-3-en-1-yl 2-methylpropanoate
propanoic acid, 2-methyl-, (3z)-3-hexenyl ester

Method

Species / strain

Species / strain / cell type:

S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102

Additional strain / cell type characteristics:

not applicable

Metabolic activation:

without

Metabolic activation system:

Not applicable for a [Q]SAR prediction

Test concentrations with justification for top dose:

Not applicable for a [Q]SAR prediction

Vehicle / solvent:

Not applicable fro [Q]SAR prediction

Controls

Untreated negative controls:

not specified

Negative solvent / vehicle controls:

not specified

True negative controls:

not specified

Positive controls:

not specified

Positive control substance:

not specified

Remarks:

Not applicable for QSAR

Details on test system and experimental conditions:

Not applicable for a [Q]SAR prediction

Rationale for test conditions:

Not applicable for a [Q]SAR prediction

Evaluation criteria:

Not applicable for a [Q]SAR prediction

Results and discussion

Test results

Key result

Species / strain:

other: Strains TA1537, TA1535, TA98, TA100, TA102.

Metabolic activation:

without

Genotoxicity:

negative

Cytotoxicity / choice of top concentrations:

other: Not applicable for a [Q]SAR prediction

Remarks on result:

no mutagenic potential (based on QSAR/QSPR prediction)

Applicant's summary and conclusion

Conclusions:

Negative Ames in the absence of S9 with strains TA1537, TA1535, TA98, TA100, TA102 with very high confidence.

Executive summary:

[Q]SAR prediction; Negative Ames in the absence of S9 with strains TA1537, TA1535, TA98, TA100, TA102 with very high confidence on (Z)-hex-3-en-1-yl isobutyrate.