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EC number: 267-104-8 | CAS number: 67800-80-0
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- in vitro gene mutation study in bacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- The study will be available 08/2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- no guideline required
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 471 (Bacterial Reverse Mutation Assay)
- Version / remarks:
- These QSAR models has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of chemcials No. 471: Bacterial Reverse Mutation Test.
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Following QSAR models were applied to predict the Ames Mutagenicity for Methyl 2-[(2 methylundecylidene)amino]benzoate:
Nexus DEREK
DEREK predicts the Ames Mutagenicity potential of a substance based on the triggered structural alerts for this endpoint. The report also provides detailed information about each triggered alert and also the strength of the reliability in prediction.
OECD QSAR Toolbox v4.2
The latest version of the OECD QSAR Toolbox facilitates the profiling of a query substance based on the following Ames Mutagenicity relevant profilers incorporated into its interface:
Profilers
DNA alerts for AMES by OASIS
in vitro mutagenicity (Ames test) alerts by ISS
Danish QSAR Database
The Ames mutagenicity for the query substance was predicted using the battery of the following three individual models:
- SciQSAR
- LeadScope
- Case Ultra
For the following endpoint:
Ames test in S. typhimurium (in vitro) - GLP compliance:
- no
- Remarks:
- Not relevant for QSAR calculations. Full reports ensuring transparency and allowing total reproducibility of the results are provided.
- Type of assay:
- bacterial reverse mutation assay
Test material
- Reference substance name:
- Methyl 2-[(2-methylundecylidene)amino]benzoate
- EC Number:
- 267-104-8
- EC Name:
- Methyl 2-[(2-methylundecylidene)amino]benzoate
- Cas Number:
- 67800-80-0
- Molecular formula:
- C20H31NO2
- IUPAC Name:
- methyl 2-[(2-methylundecylidene)amino]benzoate
- Test material form:
- liquid
Constituent 1
Results and discussion
Test results
- Key result
- Species / strain:
- other: QSAR calculation
- 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
- True negative controls validity:
- not applicable
- Positive controls validity:
- not applicable
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
Any other information on results incl. tables
Results with OECD QSAR Toolbox v4.2:
Profiler |
Result |
DNA alerts for AMES by OASIS |
No alert found |
in vitro mutagenicity (Ames test) alerts by ISS |
No alert found |
As per the profiling results, the query substance was predicted as non-mutagenic.
Results with Nexus DEREK:
Mutagenicity in vitro in bacterium, Escherichia coli and Salmonella typhimurium is INACTIVE: No misclassified or unclassified features.
Results with Danish QSAR Database:
Model |
Prediction |
SciQSAR |
Non-mutagenic (inside the applicability domain) |
Leadscope |
Non-mutagenic (inside the applicability domain) |
Case Ultra |
Non-mutagenic (outside the applicability domain) |
Battery |
Non-mutagenic (inside the applicability domain) |
Applicant's summary and conclusion
- Conclusions:
- The final consensus result predicted assigned based on the above-discussed results:
Methyl 2-[(2-methylundecylidene)amino]benzoate is predicted as non-mutagenic for the Ames Mutagenicity test.
Klimisch score assigned by the study investigator for the final prediction: K2
Remarks / Additional Comments (optional): No remarks or comments. - Executive summary:
Introduction.Multiple Quantitative Structure Activity Relationship (QSAR) models were used to predict the Ames mutagenicity of the test item Methyl 2-[(2-methylundecylidene)amino]benzoate. These QSAR models has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of chemcials No. 471: Bacterial Reverse Mutation Test.
Methods.The purpose of the in silico study was to predict the Ames Mutagenicity of the test item Methyl 2-[(2- methylundecylidene)amino]benzoate. This prediction was performed using the following QSAR models:
· Nexus DEREK v6.0.1
· OECD QSAR Toolbox v4.2 (profiling results)
· Danish QSAR Database
The final consensus result for Ames mutagenicity was derived by applying a consensus method on the reliable results derived for individual models.
Results.
Based on multiple QSAR models applied, Methyl 2-[(2-methylundecylidene)amino]benzoate was predicted as non-mutagenic for the Ames mutagenicity test.
The final QSAR result can be associated with a Klimisch score:K2
KREATiSexplanationforKlimisch2:FinalQSARresultisreliableandcanreliablyreplaceanexperimentalresultwiththeOECD Guideline for Testing of chemcials No. 471: Bacterial Reverse Mutation Test. The query substance falls within the applicablity domainofallthemodelsusedinpredictingthefinalconsensusresult.However,oneormultiplemodelscoveredwithinthisreport cannot generate all the documentation such as QMRF and QPRF required underREACH.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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