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EC number: 223-095-2 | CAS number: 3734-33-6
- 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 vivo
Administrative data
- Endpoint:
- in vivo mammalian somatic and germ cell study: gene mutation
- Remarks:
- Type of genotoxicity: other:
- 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 limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR Toolbox version 3.4 and the supporting QMRF report has been attached
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: Negative; Estimation for chromosome aberration, DNA damage and/or repair for CAS 3734-33-6
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 017
- Bibliographic source:
- OECD QSAR Toolbox version 3.4, 2017
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Refer below principle
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.4, 2017
- GLP compliance:
- no
- Type of assay:
- micronucleus assay
Test material
- Reference substance name:
- Denatonium benzoate
- EC Number:
- 223-095-2
- EC Name:
- Denatonium benzoate
- Cas Number:
- 3734-33-6
- Molecular formula:
- C21H29N2O.C7H5O2
- IUPAC Name:
- N-benzyl-2-[(2,6-dimethylphenyl)amino]-N,N-diethyl-2-oxoethanaminium benzoate hydrate
- Details on test material:
- - Name of test material (as cited in study report): Denatonium benzoate
- Molecular formula : C21H29N2O.C7H5O2
- Molecular weight :446.588 g/mole
- Substance type: Organic
- Physical state: Solid
Constituent 1
- Specific details on test material used for the study:
- - Name of test material: Denatonium benzoate
- IUPAC name: N-benzyl-2-[(2,6-dimethylphenyl)amino]-N,N-diethyl-2-oxoethanaminium benzoate hydrate
- Molecular formula: C21H29N2O.C7H5O2
- Molecular weight : 446.58 g/mol
- Substance type: organic
- Physical state: Solid
- SMILES: CCN{+}(CC)(Cc1ccccc1)(CC(=O)Nc1c(C)cccc1C).O{-}C(=O)c1ccccc1
Test animals
- Species:
- mouse
- Strain:
- ICR
- Details on species / strain selection:
- No data
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data
Administration / exposure
- Route of administration:
- intraperitoneal
- Vehicle:
- No data
- Details on exposure:
- No data
- Duration of treatment / exposure:
- One single IP
- Frequency of treatment:
- Once
- Post exposure period:
- No data
Doses / concentrations
- Remarks:
- No data
- No. of animals per sex per dose:
- No data
- Control animals:
- not specified
- Positive control(s):
- No data
Examinations
- Tissues and cell types examined:
- No data
- Details of tissue and slide preparation:
- No data
- Evaluation criteria:
- No data
- Statistics:
- No data
Results and discussion
Test results
- Sex:
- male/female
- Genotoxicity:
- negative
- Toxicity:
- not specified
- Vehicle controls validity:
- not specified
- Negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Remarks on result:
- other: No mutagenic potential
- Additional information on results:
- No data
Any other information on results incl. tables
The
prediction was based on dataset comprised from the following
descriptors: "DNA damage and/or repair","chromosome aberration"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((("a"
or "b" )
and ("c"
and (
not "d")
)
)
and ("e"
and "f" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Cationic (quaternary ammonium)
surfactants by US-EPA New Chemical Categories
Domain
logical expression index: "b"
Similarity
boundary:Target:
CCN{+}(CC)(Cc1ccccc1)(CC(=O)Nc1c(C)cccc1C).O{-}C(=O)c1ccccc1_O
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
and Aminoalkylamine Side Chain OR Radical OR Radical >> Radical
mechanism by ROS formation (indirect) or direct radical attack on DNA OR
Radical >> Radical mechanism by ROS formation (indirect) or direct
radical attack on DNA >> Organic Peroxy Compounds OR Radical >> ROS
formation after GSH depletion (indirect) OR Radical >> ROS formation
after GSH depletion (indirect) >> Haloalcohols OR SN2 OR SN2 >>
Alkylation by epoxide metabolically formed after E2 reaction OR SN2 >>
Alkylation by epoxide metabolically formed after E2 reaction >>
Haloalcohols by DNA binding by OASIS v.1.4
Domain
logical expression index: "e"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.94
Domain
logical expression index: "f"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.92
Applicant's summary and conclusion
- Conclusions:
- Denatonium benzoate was predicted to not induce gene mutation in male and female ICR mouse and hence, according to the prediction made, it is not likely to classify as a gene mutant in vivo.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for denatonium benzoate. The study assumed the use of male and female ICR mouse. Denatonium benzoate was predicted to not induce gene mutation in male and female ICR mouse and hence, according to the prediction made, it is not likely to classify as a gene mutant in vivo.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation
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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