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EC number: 206-750-7 | CAS number: 372-31-6
- 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
- Remarks:
- Type of genotoxicity: gene mutation
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Prediction report
- Title:
- R: QSAR Toolbox 2.3.0.1132 prediction for "Gene Mutation" read across evaluation for 372-31-6
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 012
- Bibliographic source:
- QSAR Toolbox Version 2.3
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Data is predicted by QSAR toolbox version 2.3
- GLP compliance:
- no
- Type of assay:
- bacterial reverse mutation assay
Test material
- Reference substance name:
- Ethyl 4,4,4-trifluoroacetoacetate
- EC Number:
- 206-750-7
- EC Name:
- Ethyl 4,4,4-trifluoroacetoacetate
- Cas Number:
- 372-31-6
- Molecular formula:
- C6H7F3O3
- IUPAC Name:
- ethyl 4,4,4-trifluoro-3-oxobutanoate
- Test material form:
- other: liquid
- Details on test material:
- -Substance Name: ethyl 4,4,4-trifluoroacetoacetate
-Molecular formula : C6H7F3O3
-Substance type: Organic
-physical state-liquid
Constituent 1
Method
Species / strain
- Species / strain / cell type:
- S. typhimurium TA 100
- Additional strain / cell type characteristics:
- not specified
- Metabolic activation:
- with
- Metabolic activation system:
- S9
Results and discussion
Test results
- Species / strain:
- S. typhimurium TA 100
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Remarks on result:
- other: all strains/cell types tested
- Remarks:
- Migrated from field 'Test system'.
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
Estimation method: Taking highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((("a" and ("b" and ( not "c") ) ) and ("d" and ( not "e") ) ) and ("f" and ( not "g") ) ) and ("h" and ( not "i") ) ) and "j" ) and ("k" and "l" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Acetoxy compounds OR Aldehydes OR alpha,beta - unsaturated functional compounds OR Azo compounds OR Benzyl and allyl halides OR Compounds with halogen atom in an alpha or beta-position to a hetero atom OR Diaminodiphenylmethane OR Epoxides, Aziridines OR Haloalkenes with Geminally Located Electron-Withdrawing Group OR Hydroxylamines OR MA: Acyl transfer via nucleophilic addition reaction OR MA: Carbenium ion formation OR MA: Direct acting Schiff base formers OR MA: Direct acylation involving a leaving group OR MA: Internal SN2 reaction with aziridinium and/or cyclic sulfonic ion formation OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nitrenium and/or Carbenium ion formation OR MA: Nitrenium ion and/or Acyl ion formation OR MA: Nitrenium ion formation OR MA: Nitrosonium ion formation OR MA: Non-enzimatic nitroso radical and/or nitrosonium cation formation OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Quinone type compounds OR MA: Radical mechanism by ROS formation OR MA: Ring opening SN2 reaction OR MA: ROS formation after GSH depletion OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Radical OR Mechanistic Domain: Schiff base OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Monohaloalkanes as Small Alkylating Agents OR Nitro compounds OR N-Nitroso compounds OR Phosphates and Their Derivatives OR Polycyclic Aromatic Hydrocarbons (PAHs) OR Polyhaloalkanes OR Quinone methides OR Quinones OR Ureides and Other Urea Derivatives by DNA binding by OASIS
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Aliphatic halides OR Aliphatic tertiary amines OR Alkyl phenols OR Allyl benzenes OR Alpha, beta- unsaturated aldehydes OR Alpha, beta- unsaturated ketones OR Arenes OR Benzylamines-Acylation OR Furans OR Hydroquinones OR MA: Carbenium Ion Formation OR MA: Iminium Ion Formation OR MA: Nitrenium Ion Formation OR MA: P450 Mediated Activation of Heterocyclic Ring Systems OR MA: P450 Mediated Activation to Isocyanates or Isothiocyanates OR MA: P450 Mediated Activation to Quinones and Quinone-type Chemicals OR MA: Polarised Alkenes_Michael addition OR MA: Quinones and Quinone-type Chemicals OR MA: SN2 at an sp3 Carbon atom OR Mechanistic Domain: Acyalation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Methylenedioxyphenyl OR Primary aromatic amine OR Quinones by DNA binding by OECD
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, without OH or NH2 group OR Strong binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Acetates OR Allyl acetates and related chemicals OR Anhydrides OR MA: Direct Acylation Involving a Leaving group OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: SN2 by Protein binding by OECD
Domain logical expression index: "j"
Similarity boundary:Target: C(F)(F)(F)C(=O)CC(=O)OCC
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "k"
Parametric boundary:The target chemical should have a value of log Kow which is >= -0.467
Domain logical expression index: "l"
Parametric boundary:The target chemical should have a value of log Kow which is <= 0.897
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):
negative with metabolic activation
Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 100 with S9 metabolic activation it was estimated that ethyl 4,4,4-trifluoroacetoacetate does not exhibit positive gene mutation effect. - Executive summary:
Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 100 with S9 metabolic activation it was estimated that ethyl 4,4,4-trifluoroacetoacetate does not exhibit positive gene mutation effect.
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