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EC number: 218-737-3 | CAS number: 2222-33-5
- 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
Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 5H-Dibenzo(a,d)cyclohepten-5-one. The study assumed the use of Salmonella typhimurium strainsTA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 5H-Dibenzo(a,d)cyclohepten-5-one failed to induce mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system and hence is predicted to not classify for gene mutation in vitro.
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.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- 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
- 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:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - Name of the test material: 5H-Dibenzo(a,d)cyclohepten-5-one
- IUPAC name: 1H-dibenzo[a,d][7]annulen-1-one
- Molecular formula: C15H10O
- Molecular weight: 206.243 g/mol
- Substance type: Organic
- Smiles: c12c(ccc3c(c1=O)cccc3)cccc2 - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- No data
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation system
- Test concentrations with justification for top dose:
- No data
- Vehicle / solvent:
- No data
- 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
- Details on test system and experimental conditions:
- No data
- Rationale for test conditions:
- No data
- Evaluation criteria:
- The plates were observed for a dose dependent increase in the number of revertants/plate
- Statistics:
- No data
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
- 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
- Additional information on results:
- No data
- Conclusions:
- 5H-Dibenzo(a,d)cyclohepten-5-one failed to induce mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence is not likely to classify as a gene mutant in vitro.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 5H-Dibenzo(a,d)cyclohepten-5-one. The study assumed the use of Salmonella typhimurium strainsTA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 5H-Dibenzo(a,d)cyclohepten-5-one failed to induce mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system and hence is predicted to not classify for gene mutation in vitro.
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.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Gene mutation"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((("a"
or "b" or "c" )
and ("d"
and (
not "e")
)
)
and ("f"
and "g" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Cyclo conjugated system AND
Cycloketone AND Fused unsaturated carbocycles AND Quinoid compounds by
Organic Functional groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Fused unsaturated carbocycles
AND Overlapping groups AND Quinoid compounds by Organic Functional
groups (nested)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Carbonyl, olefinic attach
[-C(=O)-] AND Ketone in a ring, olefinic aromatic attach AND
Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or
=C<] by Organic functional groups (US EPA)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael-type
addition, quinoid structures AND AN2 >> Michael-type addition, quinoid
structures >> Quinone methides AND Radical AND Radical >> ROS formation
after GSH depletion AND Radical >> ROS formation after GSH depletion >>
Quinone methides by DNA binding by OASIS v.1.4
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as AN2 >> Michael-type addition,
quinoid structures >> Flavonoids OR AN2 >> Michael-type addition,
quinoid structures >> Quinoneimines OR AN2 >> Michael-type addition,
quinoid structures >> Quinones and Trihydroxybenzenes OR AN2 >>
Carbamoylation after isocyanate formation OR AN2 >> Carbamoylation after
isocyanate formation >> N-Hydroxylamines OR AN2 >> Nucleophilic addition
reaction with cycloisomerization OR AN2 >> Nucleophilic addition
reaction with cycloisomerization >> Hydrazine Derivatives OR AN2 >>
Schiff base formation OR AN2 >> Schiff base formation >> Dicarbonyl
compounds OR AN2 >> Shiff base formation after aldehyde release OR AN2
>> Shiff base formation after aldehyde release >> Specific Acetate
Esters OR No alert found OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Acridone, Thioxanthone, Xanthone and Phenazine
Derivatives OR Non-covalent interaction >> DNA intercalation >> Amino
Anthraquinones OR Non-covalent interaction >> DNA intercalation >> DNA
Intercalators with Carboxamide and Aminoalkylamine Side Chain OR
Non-covalent interaction >> DNA intercalation >> Fused-Ring
Nitroaromatics OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA
intercalation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide
Derivatives OR Non-covalent interaction >> DNA intercalation >>
Quinolone Derivatives OR Non-covalent interaction >> DNA intercalation
>> Quinones and Trihydroxybenzenes OR Non-specific OR Non-specific >>
Incorporation into DNA/RNA, due to structural analogy with nucleoside
bases OR Non-specific >> Incorporation into DNA/RNA, due to
structural analogy with nucleoside bases >> Specific Imine and
Thione Derivatives OR Radical >> Generation of ROS by glutathione
depletion (indirect) OR Radical >> Generation of ROS by glutathione
depletion (indirect) >> Haloalkanes Containing Heteroatom OR Radical >>
Radical attack after one-electron reduction of diazonium cation OR
Radical >> Radical attack after one-electron reduction of diazonium
cation >> Arenediazonium Salts 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 >> Radical mechanism via
ROS formation (indirect) OR Radical >> Radical mechanism via ROS
formation (indirect) >> Acridone, Thioxanthone, Xanthone and Phenazine
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> Amino Anthraquinones OR Radical >> Radical mechanism via ROS
formation (indirect) >> Anthrones OR Radical >> Radical mechanism via
ROS formation (indirect) >> Flavonoids OR Radical >> Radical mechanism
via ROS formation (indirect) >> Fused-Ring Nitroaromatics OR Radical >>
Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary
Aromatic Amines OR Radical >> Radical mechanism via ROS formation
(indirect) >> Hydrazine Derivatives OR Radical >> Radical mechanism via
ROS formation (indirect) >> N-Hydroxylamines OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitro Azoarenes OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other
Active Groups OR Radical >> Radical mechanism via ROS formation
(indirect) >> Quinones and Trihydroxybenzenes OR Radical >> Radical
mechanism via ROS formation (indirect) >> Specific Imine and Thione
Derivatives OR Radical >> ROS formation after GSH depletion (indirect)
OR Radical >> ROS formation after GSH depletion (indirect) >>
Haloalcohols OR Radical >> ROS formation after GSH depletion (indirect)
>> Quinoneimines OR SN1 OR SN1 >> Alkylation after metabolically formed
carbenium ion species OR SN1 >> Alkylation after metabolically formed
carbenium ion species >> Polycyclic Aromatic Hydrocarbon and
Naphthalenediimide Derivatives OR SN1 >> Alkylation by carbenium ion
formed OR SN1 >> Alkylation by carbenium ion formed >> Diazoalkanes OR
SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >>
Nucleophilic attack after carbenium ion formation >> N-Nitroso Compounds
OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific
Acetate Esters OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1
>> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >> Amino
Anthraquinones OR SN1 >> Nucleophilic attack after metabolic nitrenium
ion formation >> Fused-Ring Primary Aromatic Amines OR SN1 >>
Nucleophilic attack after nitrenium ion formation OR SN1 >> Nucleophilic
attack after nitrenium ion formation >> N-Hydroxylamines OR SN1 >>
Nucleophilic attack after nitrosonium cation formation OR SN1 >>
Nucleophilic attack after nitrosonium cation formation >> N-Nitroso
Compounds OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Fused-Ring Nitroaromatics OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >> Nitro
Azoarenes OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation >> Nitroarenes with Other Active Groups OR SN1 >>
Nucleophilic substitution on diazonium ion OR SN1 >> Nucleophilic
substitution on diazonium ion >> Specific Imine and Thione Derivatives
OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> N-Hydroxylamines OR
SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Alkylation by
epoxide metabolically formed after E2 reaction OR SN2 >> Alkylation by
epoxide metabolically formed after E2 reaction >> Haloalcohols OR SN2 >>
Alkylation, direct acting epoxides and related OR SN2 >> Alkylation,
direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation OR SN2 >> Alkylation, direct acting epoxides and
related after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom >> Haloalkanes Containing
Heteroatom OR SN2 >> Direct nucleophilic attack on diazonium cation OR
SN2 >> Direct nucleophilic attack on diazonium cation >> Arenediazonium
Salts OR SN2 >> Direct nucleophilic attack on diazonium cation >>
Hydrazine Derivatives OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >>
Haloalkanes Containing Heteroatom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> SN2 attack on
activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon
Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.915
Domain
logical expression index: "g"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.6
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Gene mutation in vitro:
Prediction model based estimation for target chemical and data from various read across chemicals have been reviewed to determine the mutagenic nature of 5H-Dibenzo(a,d)cyclohepten-5-one ( IUPAC name: 1H-dibenzo[a,d][7]annulen-1-one). The studies are as mentioned below:
Gene mutation toxicity was predicted for 5H-Dibenzo(a,d)cyclohepten-5-one using OECD QSAR toolbox version 3.4, 2017. Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 5H-Dibenzo(a,d)cyclohepten-5-one. The study assumed the use of Salmonella typhimurium strainsTA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. 5H-Dibenzo(a,d)cyclohepten-5-one failed to induce mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system and hence is predicted to not classify for gene mutation in vitro.
In a gene mutation toxicity study performed by Sakai et al ( Mutation Research, 1985), the mutagenic nature of structurally and functionally similar read across chemical Naphthoquinone (RA CAS no 130 -15 -4; IUPAC name: 1,4-Naphthoquinone) was performed. The study was performed using Salmonella typhimurium strains TA97, TA98, TA100 with and without PCB induced S9 metabolic activation system. The plates were incubated for 48 hrs and the number of dose dependent increase in the revertants was counted. Naphthoquinone failed to induce reversion of histidine gene mutation in Salmonella typhimurium strains TA97, TA98, TA100 both in the presence and absence of PCB induced rat liver S9 fraction and hence is not likely to classify as a gene mutant in vitro.
Another gene mutation toxicity study was performed by Tikkanen et al ( Mutation Research, 1983) to determine the mutagenic nature of strcuturally and functionally similar read across chemical β- Naphthoquinone (RA CAS no 524 -42 -5, IUPAC name: naphthalene-1,2-dione). The gene mutation study was performed by the preincubation assay, a modification of the plate test method. The plates were incubated for 48 h at 37°C, and then revertant colonies were counted. The result was defined as positive when the compound induced a dose-dependent increase in the revertant number, and the highest value was more than twice the control value with solvent only. β- Naphthoquinone failed to induce reversion gene mutation in Salmonella typhimurium strains TA98, TA100 and TA2637 both in the presence and absence of S9 metabolic activation system and hence is not likely to classify as a gene mutant in vitro.
Based on the information observed for the test chemical and its various read across, it is summarized that 5H-Dibenzo(a,d)cyclohepten-5-one ( IUPAC name: 1H-dibenzo[a,d][7]annulen-1-one) is not likely to exhibit genetic toxicity. Thus, the chemical is not classified as a genetic toxicant as per the criteria mentioned in CLP regulation.
Justification for classification or non-classification
Based on the weight of evidence data reviewed for the test chemical and its various read across chemicals, it is summarized that 5H-Dibenzo(a,d)cyclohepten-5-one ( IUPAC name: 1H-dibenzo[a,d][7]annulen-1-one) is not likely to exhibit genetic toxicity. Thus, the chemical is not classified as a genetic toxicant as per the criteria mentioned in CLP regulation.
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