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EC number: 232-318-2 | CAS number: 8003-22-3 This substance is identified in the Colour Index by Colour Index Constitution Number, C.I. 47000.
- 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
Acute Toxicity: dermal
Administrative data
- Endpoint:
- acute toxicity: dermal
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Data is from QSAR Toolbox version 3.3
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: 4.59E3 mg/kg; Estimation for LD50 for CAS 8003-22-3
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 015
- Bibliographic source:
- SSS QSAR Prediction Team
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: The prediction is done using QSAR Toolbox version 3.3
- Principles of method if other than guideline:
- The prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- other: estimation
Test material
- Reference substance name:
- 1,3-isobenzofurandione, reaction products with methylquinoline and quinoline
- EC Number:
- 232-318-2
- EC Name:
- 1,3-isobenzofurandione, reaction products with methylquinoline and quinoline
- Cas Number:
- 8003-22-3
- Molecular formula:
- C18H11NO2
- IUPAC Name:
- 2-(quinolin-2-yl)-2,3-dihydro-1H-indene-1,3-dione
- Details on test material:
- SMILES:O=C1C(c2ccc3ccccc3n2)C(=O)c2ccccc12
Constituent 1
Test animals
- Species:
- rabbit
- Strain:
- New Zealand White
- Sex:
- not specified
Administration / exposure
- Type of coverage:
- occlusive
- Vehicle:
- not specified
- Details on dermal exposure:
- No data
- Duration of 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
Results and discussion
Effect levels
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 4 586.48 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: No mortality
- Mortality:
- No mortality
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((("a" or "b" or "c" or "d" ) and ("e" and ( not "f") ) ) and "g" ) and ("h" and "i" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Neutral Organics by US-EPA New Chemical Categories
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as SN2 AND SN2 >> Direct acting epoxides formed after metabolic activation AND SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives AND SN2 >> SN2 at an activated carbon atom AND SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives by DNA binding by OASIS v.1.3
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as Nucleophilic addition AND Nucleophilic addition >> Addition to carbon-hetero double bonds AND Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones AND Schiff base formation AND Schiff base formation >> Direct acting Schiff base formers AND Schiff base formation >> Direct acting Schiff base formers >> 1,2-Dicarbonyls and 1,3-Dicarbonyls by Protein binding by OASIS v1.3
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aromatic Carbon [C] AND Aromatic Nitrogen AND Carbonyl, aliphatic attach [-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Tertiary Carbon by Organic functional groups (US EPA)
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as 1,2-Oxaza compounds [N-C-O-] OR 2-Aminoalkyl acetamide [NCOCN<] OR 2-Cyano carbonyl compound [C(C#N)CO] OR 2-Oxyalkyl-1,2-ethanediol deriv. [HOCH2CH(OH)CO] OR Acetylenic Carbon [#C] OR Acid, aliphatic attach [-COOH] OR Acid, aromatic attach [-COOH] OR Alcohol, olefinic attach [-OH] OR Alcohol-acid Carbon [HO-C-COOH] OR Aldehyde, aliphatic attach [-CHO] OR Aldehyde, aliphatic attach [-N-CHO] OR Aldehyde, aromatic attach [-CHO] OR Aliphatic 1,2,3-triol [-C(COH)(COH)C-OH] OR Aliphatic Carbon [C] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aliphatic Carbon, two phenyl attach [-C-] OR Aliphatic Carbon, two phenyl attach [-CH2-] OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aliphatic Oxygen, not {v+2} OR Aliphatic Suflur, one aromatic attach [-S-] OR Alkenyl sufide [-S=C] OR Alpha-cyano beta-carbonyl comp.[=C-(C#N)-CO-] OR Alpha-cyano-alpha,beta-unsat. carboxylates OR Alpha-diether [C-O-C-O-C] OR Alpha-oxoamide [C(C(=O))C(=O)N] OR Amide, aliphatic attach [-C(=O)N] OR Amide, aromatic attach [-C(=O)N] OR Amino diol derivative [OCC(N)CO] OR Amino, aliphatic attach [-N<] OR Amino, aliphatic attach [-NH-] OR Amino, aliphatic attach [-NH2] OR Amino-carbonyl compound [NCC(=O)-C] OR Aromatic Nitrogen, five-member ring OR Aromatic Sulfur OR Azo [-N=N-] OR Azomethine, aliphatic attach [-N=C] OR Beta-dicarbonyl compound [C-CO-C-CO-C] OR Beta-oxyalkyl ester [-OCC(-O-)C(=O)] OR Biguanide, aliphatic attach OR Biguanide, aromatic attach OR Bromine, aliphatic attach [-Br] OR Bromine, aromatic attach [-Br] OR Bromine, olefinic attach [-Br] OR Carbonate, aliphatic attach [-OC(=O)O-] OR Chlorine, aliphatic attach [-Cl] OR Chlorine, aromatic attach [-Cl] OR Chlorine, olefinic attach [-Cl] OR Cyano, aliphatic attach [-C#N] OR Cyano, aromatic attach [-C#N] OR Cyclic dithiocarbamate [-NC(=S)S-] OR Cyclic ester OR Cyclic esters, olefinic type OR Diarylketone OR Dihydroxycarbonyl compound [HO-CC(OH)C(=O)-] OR Diureide [C(=ONC(=O)NC(=O)] OR Ester, aliphatic attach [-C(=O)O] OR Ether-alcohols [-OC(COH)CO-] OR Fluorine, aliphatic attach [-F] OR Fluorine, aromatic attach [-F] OR Fluorine, olefinic attach [-F] OR Fused Aliphatic ring unit OR Geminal dinitroamine [NO2-NCN-NO2] OR Geminal-N-thioalkyl alkanol [CN=CNC] OR Glycerols [HOCHC(OH)CHOH] OR Hydrazine [>N-N<] OR Hydroxy, aliphatic attach [-OH] OR Hydroxy, aromatic attach [-OH] OR Hydroxy, sulfur attach [-OH] OR Isocyanate, aliphatic attach [-N=C=O] OR Isocyanate, aromatic attach [-N=C=O] OR Ketone in a ring, olefinic aromatic attach OR Miscellaneous metal [Ni, Cu, Zr, Be] OR Multi alcohol OR Nitrate, aliphatic attach [-ONO2] OR Nitro, aromatic attach [-NO2] OR Nitro, nitrogen attach [-NO2] OR Nitrogen {v+5}, nitrogen attach OR Nitrogen oxide, aromatic nitrogen [n=O] OR Nitrogen oxide, aromatic nitrogen [n=O] non fused OR Nitrogen, single bonds [N{v+5}] OR Nitrogen, two or tree olefinic attach [>N-] OR No functional group found OR Olefinic carbon [=CH2] OR Ortho-substitutes on N=C<, aromatic OR Oxygen or Sulfur, nitrogen attach [-O- or -S-] OR Oxygen, [#O] OR Oxygen, aliphatic attach [-O-] OR Oxygen, nitrogen attach [-O-] OR Oxygen, one aromatic attach [-O-] OR Oxygen, oxygen attach [-O-] OR Oxygen, two olefinic attach [-O-] OR Phosphine oxide [O=P] OR Phosphine Type [>P-] OR Phosphite, aliphatic attach [-O-P] OR Phosphite, aromatic attach [-O-P] OR Phosphorus, halogen attach [P] OR Phosphorus, single bonds [P] OR Pyridine, non fused rings OR Silicon, aromatic or oxygen attach [-Si-] OR Suflur {v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] OR Sulfite, linear [-OS(=O)O-] OR Sulfonate, aromatic attach [-SO2-O] OR Sulfur, nitrogen attach [-S-] OR Sulphonate, aliphatic attach [-SO2-O] OR Sym-Triazine ring OR Thiocarbonyl, olefinic attach [-C(=S)-] OR Thiol, aliphatic attach [-SH] OR Triazene [-N=N-N-] OR Urea [-OC(=O)N-] OR Urea, N and N'-diaryl subsrituted OR Ureide [NC(=O)NC(=O)] OR Zinc [Zn] by Organic functional groups (US EPA)
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY
Domain logical expression index: "h"
Parametric boundary:The target chemical should have a value of log Kow which is >= 3.17
Domain logical expression index: "i"
Parametric boundary:The target chemical should have a value of log Kow which is <= 4.35
Applicant's summary and conclusion
- Interpretation of results:
- not classified
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The median lethal dose (LD50) value of the test substance D&C Yellow No. 11 in rabbits was estimated to be 4586.48 mg/kg bw.
- Executive summary:
The acute toxicity of D&C Yellow No. 11 by oral route was estimated using QSAR Toolboox version 3.3
The median lethal dose (LD50) value of the test substance D&C Yellow No. 11 in rabbits was estimated to be 4586.48 mg/kg bw. Considering the CLP Criteria for classification of the substance, it is concluded that D&C Yellow No. 11 is not classified for acute dermal toxicity to rabbits.
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