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EC number: 255-424-0 | CAS number: 41519-23-7
Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
Results in absence and presence of S9 -mix derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Link to relevant study records
- 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 - Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- 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
- 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 - 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
- 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
- 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)
- 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.
- 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 - Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- 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 applicable
- 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
- 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 - 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:
- with
- Metabolic activation system:
- Not applicable for a [Q]SAR prediction
- Test concentrations with justification for top dose:
- Not applicable fro [Q]SAR prediction
- Vehicle / solvent:
- Not applicable fro [Q]SAR prediction
- 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 fro [Q]SAR prediction
- Details on test system and experimental conditions:
- Not applicable fro [Q]SAR prediction
- Rationale for test conditions:
- Not applicable fro [Q]SAR prediction
- Evaluation criteria:
- Not applicable fro [Q]SAR prediction
- Statistics:
- Not applicable fro [Q]SAR prediction
- Key result
- Species / strain:
- other: Strains TA1537, TA1535, TA98, TA100, TA102.
- Metabolic activation:
- with
- Cytotoxicity / choice of top concentrations:
- other:
- Remarks:
- Not applicable for a [Q]SAR prediction
- Additional information on results:
- Not applicable fro [Q]SAR prediction
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- Negative Ames in the presence of S9 with strains TA1537, TA1535, TA98, TA100, TA102 with very high confidence.
- Executive summary:
[Q]SAR prediction; Negative Ames in the presence of S9 with strains TA1537, TA1535, TA98, TA100, TA102 with very high confidence on (Z)-hex-3-en-1-yl isobutyrate.
Referenceopen allclose all
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Additional information
Justification for classification or non-classification
[Q]SAR prediction; Negative Ames in the absence/presence of S9 with strains TA1537, TA1535, TA98, TA100, TA102 with very high confidence on (Z)-hex-3-en-1-yl isobutyrate. Therefore, the GHS criteria are not met for any mutagenicity classification.
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