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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
Description of key information
LD50 was estimated to be 2125 mg/kg bw when rats were orally exposed with 1H-dibenzo[a,d][7]annulen-1-one.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 predicted using OECD QSAR toolbox version 3.4 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Test type:
- other: No data
- Limit test:
- no
- 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/mole
- Substance type: Organic
- Smiles: c12c(ccc3c(c1=O)cccc3)cccc2 - Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- No data
- Route of administration:
- other: Oral
- Vehicle:
- not specified
- Details on oral exposure:
- No data
- Doses:
- No data
- No. of animals per sex per dose:
- No data
- Control animals:
- not specified
- Details on study design:
- No data
- Statistics:
- No data
- Preliminary study:
- No data
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 2 125 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- No data
- Clinical signs:
- other: No data
- Gross pathology:
- No data
- Other findings:
- No data
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 2125 mg/kg bw when rats were orally exposed with 1H-dibenzo[a,d][7]annulen-1-one.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 1H-dibenzo[a,d][7]annulen-1-one. The LD50 was estimated to be 2125 mg/kg bw when rats were orally exposed with 1H-dibenzo[a,d][7]annulen-1-one.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(((((("a"
or "b" or "c" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and "h" )
and "i" )
and ("j"
and "k" )
)
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 Michael addition AND Michael
addition >> Polarised Alkenes-Michael addition AND Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated ketones
by DNA binding by OECD
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Michael addition >> P450
Mediated Activation of Heterocyclic Ring Systems OR Michael addition >>
P450 Mediated Activation of Heterocyclic Ring Systems >> Furans OR
Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation
to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael addition
>> P450 Mediated Activation to Quinones and Quinone-type Chemicals >>
Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael
addition OR Michael addition >> Polarised Alkenes-Michael addition >>
Alpha, beta- unsaturated amides OR Michael addition >> Quinones and
Quinone-type Chemicals OR Michael addition >> Quinones and Quinone-type
Chemicals >> Quinone-imines OR Michael addition >> Quinones and
Quinone-type Chemicals >> Quinones OR No alert found OR Schiff base
formers OR Schiff base formers >> Direct Acting Schiff Base Formers OR
Schiff base formers >> Direct Acting Schiff Base Formers >>
Alpha-beta-dicarbonyl OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >>
Carbenium Ion Formation >> Alpha halo ethers (including alpha halo
thioethers) OR SN1 >> Carbenium Ion Formation >> Polycyclic (PAHs) and
heterocyclic (HACs) aromatic hydrocarbons-SN1 OR SN1 >> Iminium Ion
Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >>
Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary aromatic
amine OR SN1 >> Nitrenium Ion formation >> Secondary aromatic amine OR
SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine OR SN2 OR SN2
>> Direct Acting Epoxides and related OR SN2 >> Direct Acting Epoxides
and related >> Aziridines OR SN2 >> Episulfonium Ion Formation OR SN2 >>
Episulfonium Ion Formation >> Mustards OR SN2 >> SN2 at an sp3 Carbon
atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA
binding by OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Moderately reactive (GSH) AND
Moderately reactive (GSH) >> Substituted 1-Alken-3-ones (MA) by Protein
binding potency
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Highly reactive (GSH) OR Highly
reactive (GSH) >> 3-Alken-2-ones (MA) OR Highly reactive (GSH) >>
Miscellaneous alpha-halogenated ketones (SN2) OR Not possible to
classify according to these rules (GSH) OR Slightly reactive (GSH) OR
Slightly reactive (GSH) >> alpha-fluoro ketones (SN2) by Protein binding
potency
Domain
logical expression index: "h"
Similarity
boundary:Target:
O=C1C=CC=C2C=C3C=CC=CC3=CC=C12
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 2) ONLY
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.82
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.51
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 2 125 mg/kg bw
- Quality of whole database:
- Data is from Klimisch 2 and from OECD QSAR toolbox
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity:
In different studies, 1H-dibenzo[a,d][7]annulen-1-one has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in mice and rats for 1H-dibenzo[a,d][7]annulen-1-one along with the study available on structurally similar read across substance5,12-dihydroquino[2,3-b]acridine-7,14-dione (CAS no 1047-16-1). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 1H-dibenzo[a,d][7]annulen-1-one. The LD50 was estimated to be 2125 mg/kg bw when rats were orally exposed with 1H-dibenzo[a,d][7]annulen-1-one.
In another experimental study conducted by Eastman Kodak Company (OTS0533577, Acc. No. 002237, LAB. No . 76-177,1977) on structurally similar read across substance 5,12-dihydroquino[2,3-b]acridine-7,14-dione (CAS no 1047-16-1), mice and rat were treated with 5,12-dihydroquino[2,3-b]acridine-7,14-dione in the concentration of 3200 mg/kg/day orally. No effect on survival of treated mice and rat were observed at 3200 mg/kg bw. Therefore, LD50 was considered to be > 3200 mg/kg/day when mice and rat were treated with 5,12-dihydroquino[2,3-b]acridine-7,14-dione orally.
Also it si further supported by experimental study conducted by Dunc:an et al (E. 1. du Pont de Nemourl and Company, Acc. No. 002237, report No 18-66) on structurally similar read across substance 5,12-dihydroquino[2,3-b]acridine-7,14-dione (CAS no 1047-16-1), CD male rats were treated with 5,12-dihydroquino[2,3-b]acridine-7,14-dione in the concentration of 11000 and 1700 mg/kg/day orally. No effect on survival of treated of rats were observed at 17000 mg/kg bw. Severe diarrhea and Weight loss was observed in treated rats. Therefore, LD50 was considered to be > 17000 mg/kg/day when CD male rats were treated with 5,12-dihydroquino[2,3-b]acridine-7,14-dione orally.
Thus, based on the above predictions and studies on 1H-dibenzo[a,d][7]annulen-1-one and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 1H-dibenzo[a,d][7]annulen-1-one can be Not classified for acute oral toxicity.
Justification for classification or non-classification
Based on the above predictions and studies on 1H-dibenzo[a,d][7]annulen-1-one and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 1H-dibenzo[a,d][7]annulen-1-one can be Not classified for acute oral toxicity.
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