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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

Referenceopen allclose all

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:
(Q)SAR model reporting (QMRF)
Qualifier:
equivalent or similar to
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:
(Q)SAR model reporting (QMRF)
Qualifier:
equivalent or similar to
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.

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.