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Registration Dossier
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EC number: 224-815-8 | CAS number: 4501-58-0
Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
Not mutagenic in Bacteria, based on the results from evaluations using three QSAR models (Nexus Derek, Leadscope and Toxtree, WoE, Kr.2).
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 10/10/2020
- 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 limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
Toxtree v3.1.0
2. MODEL (incl. version number)
Toxtree profiler: In vitro mutagenicity (Ames test) alerts by ISS
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC1=CCC(C1(C)C)CC=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached reports
6. ADEQUACY OF THE RESULT
See attached reports - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR result
- GLP compliance:
- no
- Target gene:
- Not applicable
- Species / strain / cell type:
- bacteria, other: Salmonella typhimurium
- Cytokinesis block (if used):
- Not applicable
- Metabolic activation:
- not applicable
- Metabolic activation system:
- Not applicable
- Test concentrations with justification for top dose:
- Not applicable
- Vehicle / solvent:
- Not applicable
- Details on test system and experimental conditions:
- QSAR study
- Rationale for test conditions:
- Not applicable
- Evaluation criteria:
- Not applicable
- Statistics:
- Not applicable
- Key result
- Species / strain:
- not specified
- Genotoxicity:
- positive
- Additional information on results:
- QSAR study result:
2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde is positive for in vitro mutagenicity in Salmonella typhimurium.
Toxtree Profiler used:
In vitro mutagenicity (Ames test) alerts by ISS - Remarks on result:
- mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- Toxtree evaluation showed alerts for mutagenicity.
- Executive summary:
Toxtree v3.1.0 was used to predict the mutagenicity of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde.
The query structure does match structural alerts or examples for (bacterial in vitro) mutagenicity in Toxtree.
Toxtree evaluation showed alerts for mutagenicity in Salmonella typhimurium.
- Endpoint:
- in vitro gene mutation study in bacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 28 September 2020
- 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
- Remarks:
- DEREK is a validated (Q)SAR software, widely used to predict genotoxicity properties.
- Justification for type of information:
- 1. SOFTWARE
Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.
2. MODEL (incl. version number)
Derek KB 2020 1.0. Version 1.0. Last Modified Date: 26/03/2020 09:28:54. Certified by: Lhasa Limited, Leeds, Yorkshire, UK.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC1=CCC(C1(C)C)CC=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached report
6. ADEQUACY OF THE RESULT
See attached report - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Software used: Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.
- GLP compliance:
- no
- Type of assay:
- other: Derek Nexus evaluation for mutagenicity
- Target gene:
- Not applicable
- Species / strain / cell type:
- bacteria, other: Salmonella typhimurium and Escherichia coli
- Additional strain / cell type characteristics:
- not applicable
- Metabolic activation:
- not applicable
- Test concentrations with justification for top dose:
- Not applicable
- Vehicle / solvent:
- Not applicable
- Details on test system and experimental conditions:
- Not applicable
- Rationale for test conditions:
- Not applicable
- Evaluation criteria:
- Not applicable
- Statistics:
- Not applicable
- Key result
- Species / strain:
- bacteria, other: Salmonella typhimurium and Escherichia coli
- Metabolic activation:
- not applicable
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- other: not applicable
- Vehicle controls validity:
- not applicable
- Untreated negative controls validity:
- not applicable
- Positive controls validity:
- not applicable
- Additional information on results:
- Mutagenicity in vitro in bacterium is INACTIVE: No misclassified or unclassified features
Mutagenicity in vitro in Escherichia coli is INACTIVE: No misclassified or unclassified features
Mutagenicity in vitro in Salmonella typhimurium is INACTIVE: No misclassified or unclassified features
Details
The query structure does not match any structural alerts or examples for (bacterial in vitro) mutagenicity in Derek. Additionally, the query structure does not contain any unclassified or misclassified features and is consequently predicted to be inactive in the bacterial in vitro (Ames) mutagenicity test. - Conclusions:
- DEREK Nexus evaluation showed no alerts for mutagenicity in bacteria.
- Executive summary:
DEREK software ( Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.) was used to predict the mutagenicity of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde.
The query structure does not match any structural alerts or examples for (bacterial in vitro) mutagenicity in Derek. Additionally, the query structure does not contain any unclassified or misclassified features and is consequently predicted to be inactive in the bacterial in vitro (Ames) mutagenicity test.
DEREK Nexus evaluation showed no alerts for mutagenicity in bacteria.
- Endpoint:
- in vitro gene mutation study in bacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 10-10-2020
- 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
Leadscope
2. MODEL (incl. version number)
Leadscope Model Applier v3.0.0-30
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC1=CCC(C1(C)C)CC=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached reports
6. ADEQUACY OF THE RESULT
See attached reports - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR result
- GLP compliance:
- no
- Type of assay:
- other: not applicable
- Target gene:
- Not applicable
- Species / strain / cell type:
- bacteria, other: Salmonella typhimurium and Escherichia coli
- Cytokinesis block (if used):
- Not applicable
- Metabolic activation:
- not applicable
- Metabolic activation system:
- Not applicable
- Test concentrations with justification for top dose:
- Not applicable
- Vehicle / solvent:
- Not applicable
- Details on test system and experimental conditions:
- QSAR result
- Rationale for test conditions:
- Not applicable
- Evaluation criteria:
- Not applicable
- Statistics:
- Not applicable
- Key result
- Species / strain:
- other: S.typhimurium and E.Coli
- Metabolic activation:
- not applicable
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- other: not applicable
- Vehicle controls validity:
- other: not applicable
- Untreated negative controls validity:
- other: not applicable
- True negative controls validity:
- other: not applicable
- Positive controls validity:
- other: not applicable
- Additional information on results:
- The following Leadscope Model Applier Suites were used in the prediction of toxicity calls for the structure: Genetox Statistical
Predicted result: Negative for Gene mutation - Conclusions:
- Leadscope evaluation showed no alerts for mutagenicity.
- Executive summary:
Leadscope Model Applier v3.0.0-30 was used to predict the mutagenicity of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde
The query structure was predicted as negative for (bacterial in vitro) mutagenicity in Leadscope.
Leadscope evaluation showed no alerts for mutagenicity.
Referenceopen allclose all
None
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Three QSARs predictions are available and considered as WoE (Kr.2)
- DEREK software ( Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.) was used to predict the mutagenicity of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde.The query structure does not match any structural alerts or examples for (bacterial in vitro) mutagenicity in Derek. Additionally, the query structure does not contain any unclassified or misclassified features and is consequently predicted to be inactive in the bacterial in vitro (Ames) mutagenicity test. DEREK Nexus evaluation showed no alerts for mutagenicity in bacteria.
- Leadscope Model Applier v3.0.0-30 was used to predict the mutagenicity of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde. The query structure was predicted as negative for (bacterial in vitro) mutagenicity in Leadscope. Leadscope evaluation showed no alerts for mutagenicity.
- Toxtree v3.1.0 was used to predict the mutagenicity of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde. The query structure does match structural alerts or examples for (bacterial in vitro) mutagenicity in Toxtree. Toxtree evaluation showed alerts for mutagenicity in Salmonella typhimurium.
Combining the results from these 3 QSAR models, we can reach a consensus that the substance as non-mutagenic in bacteria as at least one Structural Alert system out of two models applied (Nexus DEREK in this case) provided a negative result which was further confirmed applying a Statistical QSAR (Leadscope in this case) which also provided a negative result for this endpoint.
Therefore, based on these QSARs evaluation and by WoE approach, the test substance is considered as not mutagenic in bacteria.
The mutagenicity of Campholen aldehyde was studied with the mutant strain TA100 ofSalmonella typhimuriumusing the standard plate incorporation assay with and without liver homogenates (S9) as the metabolic activation system. Campholen aldehyde was tested in concentrations of 15 to 5000 µg per plate in the presence and absence of S9. In the absence and presence of S9-mix, Campholen aldehyde was slightly bacteriotoxic towards the strain TA100 at 1500 µg/plate and at 5000 µg/plate background lawn was nearly absent and no revertants were found. In the concentration range investigated, Campholen aldehyde did not induce any increase in the mutation frequency of the tester strain TA100 in the presence and absence of a metabolic activation system. These results indicate that Campholen aldehyde, under the experimental conditions described, was not mutagenic toSalmonella typhimuriumstrain TA100 in the presence and absence of a metabolising system.
Justification for classification or non-classification
Harmonized classification:
The substance has no harmonized classification for human health according to the Regulation (EC) No. 1272/2008.
Self classification:
Based on the available data, no additional classification is proposed regarding genetic toxicity according to the Annex I of the Regulation (EC) No. 1272/2008 (CLP) and to the GHS.
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