1,3-isobenzofurandione, reaction products with methylquinoline and quinoline

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:

2015

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

Test material information

Constituent 1

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

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.