Aluminium, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-1H-pyrazole-3-carboxylic acid complex

Endpoint summary

Description of key information

Repeated dose toxicity: Oral

Based on the prediction done using the OECD QSAR toolbox version 3.1 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose toxicity was predicted for aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl] diazenyl}benzenesulfonate). The study assumed the use of male and female Sprgue Dawley rats. Since no significant treatment related effects were observed at the mentioned dose level, hence the No Observed Adverse Effect Level (NOAEL) for aluminum tris(4-{[3-carboxy-5-oxo-1- (4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) is predicted to be 2940.66 mg/Kg bw/day.

Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.

Repeated dose toxicity: Inhalation

The test substance aluminium, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-1H-pyrazole-3-carboxylic acid complex has very low vapor pressure [0.000000000000000000000913 (9.13E-022) Pa]. Also the particle size distribution of the substance was found to vary in the size of 150 µm to 600 µm, so the potential for the generation of inhalable vapours of aluminium, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-1H-pyrazole-3-carboxylic acid complex is low. Moreover the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be unlikely to occur and therefore repeated dose toxicity via the inhalation route was considered for waiver.

Repeated dose toxicity: Dermal

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, repeated dose dermal toxicity was predicted for the test compound Pigment yellow 100. The study assumed the use of male and female New Zealand White rabbits in 21 days study. No significant alterations were noted at the mentioned dose level. The predicted No Observed Adverse Effect Level (NOAEL) for Pigment yellow 100 is considered to be 87.065673828 mg/Kg bw/day.

Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.

Key value for chemical safety assessment

Repeated dose toxicity: via oral route - systemic effects

Link to relevant study records

Reference

Endpoint:

sub-chronic 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 from OECD QSAR Toolbox version 3.1 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 QSAR Toolbox version 3.1, 2017

GLP compliance:

no

Specific details on test material used for the study:

- Name of the test material: Pigment yellow 100
- IUPAC name: aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate)
- Molecular formula: C48H33AlN12O27S6
- Molecular weight: 495.4038 g/mol
- Substance type: Organic
- Purity: No data
- Inchi: 1S/C16H12N4O9S2.Al/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);/b18-17+;

Species:

rat

Strain:

Sprague-Dawley

Details on species / strain selection:

No data

Sex:

male/female

Details on test animals or test system and environmental conditions:

No data

Route of administration:

oral: unspecified

Details on route of administration:

No data

Vehicle:

not specified

Details on oral exposure:

No data

Analytical verification of doses or concentrations:

not specified

Details on analytical verification of doses or concentrations:

No data

Duration of treatment / exposure:

90 days

Frequency of treatment:

No data

Remarks:

No data

No. of animals per sex per dose:

No data

Control animals:

not specified

Details on study design:

No data

Positive control:

No data

Observations and examinations performed and frequency:

No data

Sacrifice and pathology:

No data

Other examinations:

No data

Statistics:

No data

Clinical signs:

not specified

Mortality:

not specified

Body weight and weight changes:

not specified

Food consumption and compound intake (if feeding study):

not specified

Food efficiency:

not specified

Water consumption and compound intake (if drinking water study):

not specified

Ophthalmological findings:

not specified

Haematological findings:

no effects observed

Clinical biochemistry findings:

not specified

Urinalysis findings:

no effects observed

Behaviour (functional findings):

not specified

Immunological findings:

not specified

Organ weight findings including organ / body weight ratios:

not specified

Gross pathological findings:

not specified

Neuropathological findings:

not specified

Histopathological findings: non-neoplastic:

no effects observed

Histopathological findings: neoplastic:

not specified

Other effects:

not specified

Details on results:

No data

Dose descriptor:

NOAEL

Effect level:

2 940.66 mg/kg bw/day (nominal)

Based on:

test mat.

Sex:

male/female

Basis for effect level:

other: No significant alterations were noted at the mentioned dose level

Critical effects observed:

not specified

The prediction was based on dataset comprised from the following descriptors: NOAEL,NOEL
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") )  )  or (("g" or "h" or "i" or "j" )  and ("k" and ( not "l") )  )  or (("m" or "n" or "o" or "p" )  and ("q" and ( not "r") )  )  or (("s" or "t" or "u" or "v" )  and ("w" and ( not "x") )  )  )  and "y" )  and ("z" and "aa" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo AND SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding by OECD

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Non binder, MW>500 by Estrogen Receptor Binding

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Schiff base formation AND Schiff base formation >> Pyrazolones and pyrazolidinones derivatives AND Schiff base formation >> Pyrazolones and pyrazolidinones derivatives >> Pyrazolones and pyrazolidinones by Protein binding by OASIS v1.1

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates AND SN2 AND SN2 >> SN2 reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo by Protein binding by OECD

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aryl AND Azo AND Carboxylic acid AND Pyrazolone AND Sulfonic acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by Organic functional groups

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acetal OR Acetoxy OR Acid anhydride OR Acridine OR Acrylamide OR Acrylate OR Acylal OR Acyloin OR Alcohol OR Aldehyde OR Aldimine OR Aldoxime derivatives OR Aliphatic Amine, primary OR Aliphatic Amine, secondary OR Aliphatic Amine, tertiary OR Aliphatic hydroperoxide OR Alkane branched with quaternary carbon OR Alkane, branched with tertiary carbon OR Alkene OR Alkenyl halide OR Alkoxy OR AlkoxySilane OR Alkyl halide OR Alkyne OR Allene OR Allyl OR Alpha amino acid OR Alpha,beta unsaturated aldehyde OR Amidine OR Aminoaniline, meta OR Ammonium salt OR Aniline OR Anthracene  OR Anthracenone/ Antracendione OR Antimony, organo OR Aralkyl hydroperoxyde OR Aromatic amine OR Aromatic heterocyclic halide OR Aromatic perhalogencarbons OR Arsenic, organo OR Arsonic acid OR Aryl halide OR Azetidine OR Azide OR Aziridine OR Azomethine OR Barbituric acid/ Thiobarbituric acid OR Benzamide OR Benzimidazole OR Benzodioxole OR Benzofurane  OR Benzopyran OR Benzothiazole/ Benzoisothiazole OR Benzothiophene/ Benzoisothiophene OR Benzotriazole OR Benzoxathiole S-oxide OR Benzoxazine OR Benzoxazole/ Benzisoxazole OR Benzyl OR Bicycloheptane  OR Biphenyl OR Borate ester OR Boron, organo OR Bridged-ring carbocycles OR Bridged-ring heterocycles OR Carbamate OR Carbazole OR Carbenium, salt OR Carbocyclic spiro rings OR Carbodiimide OR Carbohydrate/ Monosaccharide OR Carbonate OR Carboxamide OR Carboxylic acid ester OR Chromene OR Cobalt, organo OR Cobalt, salt OR Conjugated system OR Coumaran OR Cyanamide  OR Cyclo conjugated system OR Cycloalkane OR Cycloalkene OR Cycloketone OR Dialdehydes OR Dianilines OR Dihydro triazinedione OR Dihydrobenzopyranone OR Dihydrochromene/ Dihydrobenzopyran OR Dihydrofuran OR Dihydropyran OR Dihydropyridazinone OR Dihydrotriazolone OR Dihydroxyl group OR Diketone OR Dioxane OR Dioxin derivatives OR Dioxolane OR Disulfide OR Endoperoxide OR Enol OR Epoxide OR Ether OR Ether, cyclic OR Fluorene OR Formylamino OR Furane OR Furanone/ Furanondione OR Fused carbocyclic aromatic OR Fused heterocyclic aromatic OR Fused saturated carbocycles OR Fused saturated heterocycles OR Fused unsaturated carbocycles OR Fused unsaturated heterocycles OR Glycerol and derivatives OR Guanidine OR Haloacetamide  OR Hemiacetal OR Hemiketal OR Heterocyclic Phenol OR Heterocyclic spiro rings OR Hexahydrodiazepine OR Hydrazide OR Hydrazine OR Hydrazo OR Hydrazone OR Hydrouracil OR Hydroxamic acid OR Imidazole OR Imidazolidine OR Imidazoline OR Imide OR Inden OR Indole/ Isoindole OR Indoline OR Isobenzofuran OR Isobenzofurandione OR Isocyanate OR Isopropyl OR Ketal OR Ketimine OR Ketone OR Ketoxime derivatives OR Lactam OR Lactone OR Lead, organo OR Maleate/ Fumarate OR Melamine OR Mercaptopurine OR Methacrylate OR Morpholine OR N-Alkyldiazene OR Naphtalene OR Naphthoquinone OR N-Haloamine OR N-Hydroxylamine  OR Nitrile OR Nitro aliphatic OR Nitro aliphatic congugated OR Nitrobenzene OR Nitroso OR N-Nitro OR N-Nitroso OR No functional group found OR N-Oxide OR O-Alkyl hydroxylamine OR Oxadiazole OR Oxanthrene OR Oxazole/ Izoxazole OR Oxazolidine derivatives OR Oxetane OR Oxocarboxylic acid OR Oxolane OR Oxopyridine OR Oxoxanthene OR Perflourocarbons derivatives OR Perhalogenated carbons derivatives OR Peroxycarboxylic acid OR Phenanthrene OR Phenanthroline OR Phenazine OR Phenol OR Phenothiazine OR Phenoxazine OR Phosphate ester OR Phosphine oxide OR Phosphine tertiary OR Phosphinic acid OR Phosphinothioic amide OR Phosphite ester OR Phosphoanhydride OR Phosphonate ester OR Phosphonic acid OR Phosphonium, salt OR Phosphorothioic amide OR Piperazine OR Piperazinedione OR Piperidine OR Piperidone/ Piperidindione OR Precursors quinoid compounds OR Pteridine OR Pteridineone/ Pteridinedione OR Purine derivatives OR Pyrazine OR Pyrazole OR Pyrazolidine OR Pyrazolidinedione/Pyrazolidone OR Pyridazine OR Pyridazinone OR Pyridine OR Pyridone OR Pyrimidine OR Pyrimidine derivatives OR Pyrimidinedione/amino OR Pyrrole OR Pyrrolidine OR Pyrrolidone OR Pyrroline OR Quinazoline OR Quinoid compounds OR Quinoline/ Isoquinoline OR Quinolizine OR Quinolone/ Quinolinedione/ Isoquinolinedione OR Quinoxaline OR Rosins OR Sarcosine OR Saturated heterocyclic amine OR Saturated heterocyclic fragment OR Selenoether OR Selenylsulfide OR Semicarbazide OR Silane OR Stannoxane OR Succinimide/ Succinimide, thio OR Sulfate OR Sulfen amide OR Sulfide OR Sulfinic acid OR Sulfonamide OR Sulfonate ester OR Sulfone OR Sulfonium, salt OR Sulfonyl halide OR Sulfonyl urea OR Sulfonylhydrazide OR Sulfoxide OR tert-Butyl OR Tetrahydrophthalimide OR Tetrahydropyran OR Tetrahydropyridoindol OR Tetrahydroquinoline/ Tetrahydroisoquinoline OR Tetrahydrotriazinone/Dioxohexahydrotriazine OR Tetralin OR Tetralone OR Tetrazole OR Thiaazabicycloheptane, oxo OR Thiadiazole OR Thiazole/ Isothiazole OR Thiazolidine OR Thiazolidinedione/Thiazolidinone thioxo OR Thiazoline OR Thioacrylate OR Thioalcohol OR Thioamide OR Thiocarbamate OR Thiocarbonate OR Thiocarboxylic acid ester OR Thiocyanate OR Thioketone OR Thiolactone OR Thiophene OR Thiophenol OR Thiophosphate OR Thiophosphoramide OR Thiotetrazole OR Thiourea derivatives OR Tin, organo OR Triazene OR Triazine OR Triazinedione OR Triazinetrione OR Triazole OR Tricyclodecane OR Unsaturated perhalogenated carbons derivatives OR Urazole OR Urea derivatives OR Xanthene by Organic functional groups

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo AND SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non binder, MW>500 by Estrogen Receptor Binding

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Schiff base formation AND Schiff base formation >> Pyrazolones and pyrazolidinones derivatives AND Schiff base formation >> Pyrazolones and pyrazolidinones derivatives >> Pyrazolones and pyrazolidinones by Protein binding by OASIS v1.1

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates AND SN2 AND SN2 >> SN2 reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo by Protein binding by OECD

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aryl AND Azo AND Carboxylic acid AND Overlapping groups AND Pyrazolone AND Sulfonic acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by Organic functional groups (nested)

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Acetal OR Acetoxy OR Acid anhydride OR Acridine OR Acrylamide OR Acrylate OR Acylal OR Acyloin OR Alcohol OR Aldehyde OR Aldimine OR Aldoxime derivatives OR Aliphatic Amine, primary OR Aliphatic Amine, secondary OR Aliphatic Amine, tertiary OR Aliphatic hydroperoxide OR Alkane branched with quaternary carbon OR Alkane, branched with tertiary carbon OR Alkene OR Alkenyl halide OR Alkoxy OR AlkoxySilane OR Alkyl halide OR Alkyne OR Allene OR Allyl OR Alpha amino acid OR Alpha,beta unsaturated aldehyde OR Amidine OR Aminoaniline, meta OR Ammonium salt OR Aniline OR Anthracenone/ Antracendione OR Antimony, organo OR Aralkyl hydroperoxyde OR Aromatic amine OR Aromatic heterocyclic halide OR Aromatic perhalogencarbons OR Arsonic acid OR Aryl halide OR Azetidine OR Azide OR Azomethine OR Barbituric acid/ Thiobarbituric acid OR Benzamide OR Benzimidazole OR Benzodioxole OR Benzofurane  OR Benzopyran OR Benzothiazole/ Benzoisothiazole OR Benzothiophene/ Benzoisothiophene OR Benzotriazole OR Benzoxathiole S-oxide OR Benzoxazole/ Benzisoxazole OR Benzyl OR Bicycloheptane  OR Biphenyl OR Borate ester OR Boron, organo OR Bridged-ring carbocycles OR Bridged-ring heterocycles OR Carbamate OR Carbazole OR Carbenium, salt OR Carbocyclic spiro rings OR Carbohydrate/ Monosaccharide OR Carbonate OR Carboxamide OR Carboxylic acid ester OR Chromene OR Cobalt, organo OR Cobalt, salt OR Conjugated system OR Cyanamide  OR Cyclo conjugated system OR Cycloalkane OR Cycloalkene OR Cycloketone OR Dialdehydes OR Dianilines OR Dihydrobenzopyranone OR Dihydrochromene/ Dihydrobenzopyran OR Dihydrofuran OR Dihydropyran OR Dihydropyridazinone OR Dihydrotriazolone OR Dihydroxyl group OR Diketone OR Dioxane OR Dioxolane OR Disulfide OR Enol OR Epoxide OR Ether OR Ether, cyclic OR Fluorene OR Formylamino OR Furane OR Furanone/ Furanondione OR Fused carbocyclic aromatic OR Fused heterocyclic aromatic OR Fused saturated carbocycles OR Fused saturated heterocycles OR Fused unsaturated carbocycles OR Fused unsaturated heterocycles OR Glycerol and derivatives OR Guanidine OR Haloacetamide  OR Hemiacetal OR Hemiketal OR Heterocyclic Phenol OR Heterocyclic spiro rings OR Hexahydrodiazepine OR Hydrazine OR Hydrazo OR Hydrazone OR Hydroxamic acid OR Imidazole OR Imidazoline OR Imide OR Inden OR Indole/ Isoindole OR Indoline OR Isobenzofuran OR Isobenzofurandione OR Isocyanate OR Isopropyl OR Ketal OR Ketimine OR Ketone OR Ketoxime derivatives OR Lactam OR Lactone OR Lead, organo OR Maleate/ Fumarate OR Melamine OR Mercaptopurine OR Methacrylate OR Morpholine OR N-Alkyldiazene OR Naphtalene OR N-Haloamine OR N-Hydroxylamine  OR Nitrile OR Nitro aliphatic OR Nitro aliphatic congugated OR Nitrobenzene OR Nitroso OR N-Nitro OR N-Nitroso OR No functional group found OR N-Oxide OR O-Alkyl hydroxylamine OR Oxadiazole OR Oxanthrene OR Oxazole/ Izoxazole OR Oxazolidine derivatives OR Oxetane OR Oxocarboxylic acid OR Oxolane OR Oxopyridine OR Oxoxanthene OR Perflourocarbons derivatives OR Perhalogenated carbons derivatives OR Peroxycarboxylic acid OR Phenanthroline OR Phenazine OR Phenol OR Phenothiazine OR Phenoxazine OR Phosphate ester OR Phosphine oxide OR Phosphine tertiary OR Phosphinic acid OR Phosphite ester OR Phosphoanhydride OR Phosphonate ester OR Phosphonic acid OR Phosphonium, salt OR Phosphorothioic amide OR Piperazine OR Piperazinedione OR Piperidine OR Piperidone/ Piperidindione OR Precursors quinoid compounds OR Pteridine OR Pteridineone/ Pteridinedione OR Purine derivatives OR Pyrazole OR Pyrazolidinedione/Pyrazolidone OR Pyridazine OR Pyridazinone OR Pyridine OR Pyridone OR Pyrimidine OR Pyrimidine derivatives OR Pyrrole OR Pyrrolidine OR Pyrrolidone OR Pyrroline OR Quinazoline OR Quinoid compounds OR Quinoline/ Isoquinoline OR Quinolone/ Quinolinedione/ Isoquinolinedione OR Quinoxaline OR Rosins OR Sarcosine OR Saturated heterocyclic amine OR Saturated heterocyclic fragment OR Selenoether OR Selenylsulfide OR Semicarbazide OR Silane OR Stannoxane OR Sulfate OR Sulfide OR Sulfinic acid OR Sulfonamide OR Sulfonate ester OR Sulfone OR Sulfonium, salt OR Sulfonyl halide OR Sulfonyl urea OR Sulfonylhydrazide OR Sulfoxide OR tert-Butyl OR Tetrahydrophthalimide OR Tetrahydropyran OR Tetrahydropyridoindol OR Tetrahydroquinoline/ Tetrahydroisoquinoline OR Tetralin OR Tetralone OR Tetrazole OR Thiaazabicycloheptane, oxo OR Thiadiazole OR Thiazole/ Isothiazole OR Thiazolidine OR Thiazolidinedione/Thiazolidinone thioxo OR Thioacrylate OR Thioalcohol OR Thiocarbamate OR Thiocarbonate OR Thiocyanate OR Thioketone OR Thiolactone OR Thiophene OR Thiophosphate OR Thiophosphoramide OR Thiotetrazole OR Thiourea derivatives OR Tin, organo OR Triazene OR Triazine OR Triazinedione OR Triazinetrione OR Triazole OR Tricyclodecane OR Unsaturated perhalogenated carbons derivatives OR Urazole OR Urea derivatives OR Xanthene by Organic functional groups (nested)

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo AND SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding by OECD

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Non binder, MW>500 by Estrogen Receptor Binding

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Schiff base formation AND Schiff base formation >> Pyrazolones and pyrazolidinones derivatives AND Schiff base formation >> Pyrazolones and pyrazolidinones derivatives >> Pyrazolones and pyrazolidinones by Protein binding by OASIS v1.1

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates AND SN2 AND SN2 >> SN2 reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo by Protein binding by OECD

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Aluminium [Al] AND Amide, aliphatic attach [-C(=O)N] AND Amino, aliphatic attach [-N<] AND Amino-carbonyl compound [NCC(=O)-C] AND Aromatic Carbon [C] AND Azo [-N=N-] AND Azomethine, aliphatic attach [-N=C] AND Carbonyl, aliphatic attach [-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Hydrazine [>N-N<] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Multi alcohol  AND Nitrogen, two or tree olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfinic acid [-S(=O)OH] AND Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA)

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as (1-alkoxy-2-aminocarbonyl) alkylcarboxylate OR >NC(S)C-{O,N,CO}  OR 1,1-Diaminoalkene derivative [C=C(N)N]  OR 1,2,5-Oxadiazole ring  OR 1,2-Oxaza compounds [N-C-O-] OR 1,3,4-Thiadiazole ring, non fused OR 2,2-bis-(alkoxy)-1-alkanol [COC(C(OH))OC]  OR 2,3,3-Trialkoxy alcohol derivative [HOCC(-O-)C(-O-)(-O-)] OR 2-Alkoxy-2-propenoic acid deriv. [C=C(COOH)-O-C]  OR 2-Alkylthio acetamide derivative OR 2-Amino-3-hydroxy acylamide deriv. [HOCC(N)C(=O)N] OR 2-Aminoalkyl acetamide [NCOCN<] OR 2-Carbamoyl aryl acetate [-CO-NH-CCO-O-] OR 2-Carbonylamino acetate derivative [OC(=O)CNC(=O)] OR 2-Carbonyloxy acetamide deriv. [C(=O)OCC(=O)N-] OR 2-Hydroxyacetamide derivative [NC(=O)CH2-OH]  OR 2-Oxyalkyl-1,2-ethanediol deriv. [HOCH2CH(OH)CO] OR 3-Amino-2-hydroxycarboxylate deriv. [NCC(OH)C(O)(O)]  OR Acetylenic Carbon [#C] OR Acid, aliphatic attach [-COOH] OR Acid, aromatic attach [-COOH] OR Acyclic carbonyl, two aromatic attach OR Alcohol - Amino acid  OR Alcohol-acid Carbon [HO-C-COOH] OR Aldehyde, aliphatic attach [-CHO] OR Aldehyde, aliphatic attach [-N-CHO] OR Aldehyde, aromatic attach [-CHO] OR Aldehyde, aromatic attach [-N-CHO] OR Aldehyde, olefinic attach [-N-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, two aromatic attach [-N-] OR Aliphatic Oxygen, not {v+2} OR Aliphatic Oxygen, two aromatic attach [-O-] OR Aliphatic Suflur, one aromatic attach [-S-] OR Aliphatic Sulfur, two aromatic attach OR Aliphatic Sulfur, two nitrogen attach [-S-] OR Aliphatic-C=N-Aliphatic  OR Alkenyl sufide [-S=C] OR Alkyl sulfinylalkyl sulfide [CSCS(=O)] OR Alpha Amino acid OR Alpha,beta-unsaturated carbonyl compound [C=C(N)C(=O)] OR Alpha-dicarbonyl compound [-C(=O)-] OR Alpha-diether [C-O-C-O-C] OR Alpha-diketone, aliphatic attach [-CO-CO-] OR Alpha-dithioether [C-S-C-S-C] OR Alpha-hydrazino-alpha,beta-unsat. carbonyl comp. [-C=C(NN)C(=O)] OR Alpha-oxoamide [C(C(=O))C(=O)N] OR Amide, aromatic attach [-C(=O)N] OR Amidine, aromatic attach [C(-NH)N] OR Amino acid, non-alpha carbon type  OR Amino acid, olefine non-alpha type OR Amino alcohol [-OC(N)COH] OR Amino alocohol [-OC(OH)CN-] OR Amino diol derivative [OCC(N)CO] OR Amino Triazine/Pyrazine/Pyrimidine  OR Amino, aliphatic attach [-NH-] OR Amino, aliphatic attach [-NH2] OR Amino-1,1,3-oxadiaza cycloaliphatics OR Amino-ethylcyano [-N-CH-C#N]  OR Antimony [Sb] OR Aromatic Nitrogen OR Aromatic Nitrogen, [N{v+5}] OR Aromatic Nitrogen, five-member ring OR Aromatic Oxygen OR Aromatic Sulfur OR Aromatic-N-C-Aromatic  OR Arsenic [As] OR Azide [N=N#N],  OR Benzene to CCN  OR Beta-dicarbonyl compound [C-CO-C-CO-C] OR Beta-hydroxy-carbonyl compound [CC(=O)C-OH] OR Beta-oxyalkyl ester [-OCC(-O-)C(=O)] OR Beta-sulfinylcarbonyl compound [C(=O)CS(=O)-] OR Beta-sulfonylcarbonyl compound [C(=O)CSO2-] OR Biguanide, aliphatic attach  OR Biguanide, aromatic attach  OR Bismuth [Bi] OR Bis-Tin ether [Sn-O-Sn] OR Boron [B] OR Bromine, aliphatic attach [-Br] OR Bromine, aromatic attach [-Br] OR Bromine, olefinic attach [-Br] OR C(OH)(C)C(=O){-N,C}-aromatic C  OR Cadmium [Cd] OR Calcium [Ca] OR Carbamate [-OC(=O)N] OR Carbamate, di-N-aliphatic substitution OR Carbonate, aliphatic attach [-OC(=O)O-] OR Carbonate, aromatic attach [-OC(=O)O-] OR Carbonyl oxime ester [>C=N-O-CO-] OR Carbonyl, non-cyclic, two aromatic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR Carbonyloxime derivative [C(=O)C=NO-] OR Chlorine, aliphatic attach [-Cl] OR Chlorine, aromatic attach [-Cl] OR Chlorine, olefinic attach [-Cl] OR -CO-N-CO five member ring (not pyrroledione) OR Cyano, aliphatic attach [-C#N] OR Cyano, aromatic attach [-C#N] OR Cyano, nitrogen attach [-C#N] OR Cyano, suflur attach [-C#N] OR Cyclic dithiocarbamate [-NC(=S)S-] OR Cyclic ester OR Cyclic ester [-C(=O)O-C{-N or O}]  OR Cyclic esters, olefinic type  OR Diarylketone OR Diazonium [N#N or =N{+}=N{-}] OR Dihydroxy-aceton derivative [HOCC(=O)CO-] OR Dihydroxy-aceton derivative [HOCC(=O)COH] OR Dihydroxycarbonyl compound [HO-CC(OH)C(=O)-] OR Dihydroxymethyl amine [-NC(C-OH)C-OH] OR Diketone, olefinic carbon  OR Disulfide [-SS-] OR Dithiocarbamate, linear [NC(=S)S] OR Diureide [C(=ONC(=O)NC(=O)] OR Ester, aliphatic attach [-C(=O)O] OR Ester, aromatic attach [-C(=O)O] OR Ethane-diamide [-N-CO-CO-N-] OR Ether-alcohols [-OC(COH)CO-] OR Ether-diol [OC(OH)COH] OR Fluorine, aliphatic attach [-F] OR Fluorine, aromatic attach [-F] OR Fluorine, olefinic attach [-F] OR Fused Aliphatic ring unit  OR Geminal bis-phosphoryl derivative [O=P-C-P=O] OR Geminal-N-thioalkyl alkanol [CN=CNC] OR Glycerols [HOCHC(OH)CHOH] OR Gold [Au] OR Gold, phosphorus attach [Au] OR Guanidine derivatives [NC(NH2)=N-aliphatic ring] OR Haloalkyl sufinyl compound [SO-C-halogen] OR Halogen, nitrogen attach OR Halogen, sulfinyl attach OR Hydrazo compound [-NH-NH-] OR Hydroxy, aliphatic attach [-OH] OR Hydroxy, aromatic attach [-OH] OR Hydroxy, nitrogen attach [-OH] OR Hydroxy, oxygen attach [-OH] OR Hydroxy, phosphorus attach [-OH] OR Hydroxyalkyl ether [HOCHC(O)CHOH] OR Imine, linear [-CH=NC-]  OR Iminoxy [alipahtic-C=N-O-aliphatic C]  OR Iminoxy [C=N-O-S{liphatic}]  OR Iodide, aliphatic attach [-I] OR Iodide, aromatic attach [-I] OR Iron [Fe] OR Isocyanate, aliphatic attach [-N=C=O] OR Isocyanate, aromatic attach [-N=C=O] OR Ketimine (cyclic, aromatic attach) OR Ketimine, aromatic attach [>C=NH]  OR Ketone in a ring, olefinic aromatic attach OR Lead [Pb] OR Linear polyamide [-C(=O)NCC(=O)N-] OR Magnesium [Mg] OR Mercury [-Hg-] OR Miscellaneous metal [Ni, Cu, Zr, Be] OR Monohalo acetamide OR N-(beta-oxyalkyl) hydroxylamine derivative [-OCC(-N-)-O] OR N-alpha-hydroxyalkyl carbamate [OC(=O)NC-OH] OR N-Aminoalkyl thioacylamide or S-aminoalkyl dithioacetamide OR N-aminomethylene subst. aromatic amine [>NC=N-ar] OR N-aryl arene amide[C{ar}NC(=O)C{ar}] OR N-carbonyl-alpha,beta-unsat. thioacyl amide [C(=O)NC(=S)-] OR N-carbonylthiourea [NC(=S)NC(=O)] OR Nitrilodiacetyl acid derivative [HOOC-C-N-C-COOH]  OR Nitro carbonyl compound [C-(NO2)-CO] OR Nitro, aliphatic attach [-NO2] OR Nitro, aromatic attach [-NO2] OR Nitro, nitrogen attach [-NO2] OR Nitrogen {v+5}, nitrogen attach OR Nitrogen, hydrogen attach {v+5} OR Nitrogen, phosphorus attach [-N-P] OR Nitrogen, single bonds  [N{v+5}] OR Nitroso (urea/carbamate type) OR Nitroso [-N=O] OR N-Nitroso-C-{S,O,CO-}  OR No functional group found OR N-oxoalkyl-2-aminocarboxylic acid [CC(=O)NCCOOH] OR N-oxoalkyl-2-thioalkyl-2-aminocarboxylic acid OR N-Sulfonate, aliphatic attach [-O-SO2-O-N] OR Olefinic carbon [=CH2] OR Ortho-alkoxy/thio, to one aromatic N OR Ortho-amino N-subt. estrer OR Ortho-hydroxy to misc. -CO-  OR Ortho-substitutes on N=C<, aromatic OR Oxycarbonyl compound [CCCOC-O-] OR Oxycarbonyl compound [-OCCOC-O] OR Oxygen or Sulfur, nitrogen attach [-O- or -S-] 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 Oxygen, two phosphorus attach [P-O-P] OR Oxygen, two silicon attach, cyclic [-O-] OR Oxygen, two silicon attach, linear [-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 Platinum [Pt] OR Platinum, halogen attach [Pt] OR Polyfluoroalkyl thio or alcohol/ether OR Polyhalogenated Sulfoxide [SO-C] OR Pyridine, non fused rings  OR S(=O)N{-S(=O); P(=O)}  OR S-aminoalkylthiocarboxylate [C(S)(N)C(=O)] OR Selenium, aliphatic attach [-Se-] OR Semicarbazone [C=NN-CO-N-]  OR Silicon, aliphatic attach [-Si-] OR Silicon, aromatic or oxygen attach [-Si-] OR S-iminothiocarboxylate [S(C=O)(C=N)] OR Succinate salt OR Sulfamide [-NS(=O)N-] OR Sulfamide, [-N-SO2-N-] OR Sulfamide, aliphatic attach [-SO2-N] OR Sulfamide, aromatic attach [-SO2-N] OR Sulfate, cyclic [-O-SO2-O-] OR Sulfate, linear [-O-SO2-O-] OR Sulfinylmethyl arylketone [ar-CO-CS(=O)-] OR Sulfite, cyclic [-OS(=O)O-] OR Sulfite, linear [-OS(=O)O-] OR Sulfone, aliphatic attach [-SO2-] OR Sulfone, aromatic attach [-SO2] OR Sulfone, two aromatic attach [-SO2-] OR Sulfonic [SO2(-OH)-O] OR Sulfonyl amide, aliphatic attach [-S(=O)N-] OR Sulfonyl amide, aromatic attach [-S(=O)N-] OR Sulfoxide, aliphatic attach [-S(=O)-] OR Sulfoxide, aromatic attach [-S(=O)-] OR Sulfoxide, two aromatic attach [-S(=O)-] OR Sulful halide [-S-] OR Sulfur, aliphatic attach [-S-] OR Sulfur, nitrogen attach [-S-] OR Sulfur, phosphorus attach [-S-] OR Sulphonate, aliphatic attach [-SO2-O] OR Sym-Triazine ring  OR Tertiary Carbon OR Tetrahydrazo-1,3-diazine deriv.  [SCC(-N-)COH] OR Thiocarbonate [-SC(=O)O-] OR Thiocarbonyl, aromatic attach [-C(=S)-] OR Thiocarbonyl, olefinic attach [-C(=S)-] OR Thioester, olefinic attach [-C(=O)-S] OR Thiol, aliphatic attach [-SH] OR Thiol, aromatic attach [-SH] OR Thiophosphamide derivative [N-P(=S)N] OR Thio-phosphorus [S=P] OR Thiourea [-NC(=S)N-] OR Tin [Sn] OR Tin, halogen or OH attach [Sn] OR Tin, oxigen and aromatic attach [Sn] OR Tin, oxigen attach [Sn] 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] OR Zinc, suflur attach [Zn] by Organic functional groups (US EPA)

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo AND SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding by OECD

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Non binder, MW>500 by Estrogen Receptor Binding

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Schiff base formation AND Schiff base formation >> Pyrazolones and pyrazolidinones derivatives AND Schiff base formation >> Pyrazolones and pyrazolidinones derivatives >> Pyrazolones and pyrazolidinones by Protein binding by OASIS v1.1

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates AND SN2 AND SN2 >> SN2 reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo by Protein binding by OECD

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as Anion AND Aromatic compound AND Carbonic acid derivative AND Carboxylic acid derivative AND Cation AND Heterocyclic compound AND Sulfonic acid AND Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as 1,2-aminoalcohol OR 1,2-diol OR 1,2-diphenol OR Acetal OR Alcohol OR Aldehyde OR Alkene OR Alkyl bromide OR Alkyl chloride OR Alkyl fluoride OR Alkyl halide OR Alkyl iodide OR Alkylarylether OR Alkylthiol OR Alkyne OR Alpha-aminoacid OR Alpha-hydroxyacid OR Aminal OR Amine OR Aryl bromide OR Aryl chloride OR Aryl fluoride OR Aryl halide OR Aryl iodide OR Arylthiol OR Azide OR Azo compound OR Boronic acid OR Boronic acid derivative OR Carbamic acid derivative OR Carbamic acid ester (uretane) OR Carbodiimide OR Carbonic acid diester OR Carbonyl compound OR Carboxylic acid OR Carboxylic acid amide OR Carboxylic acid amidine OR Carboxylic acid anhydride OR Carboxylic acid ester OR Carboxylic acid imide OR Carboxylic acid prim. amide OR Carboxylic acid salt OR Carboxylic acid sec. amide OR Carboxylic acid subst. imide OR Carboxylic acid tert. amide OR CO2 derivative (general) OR Dialkylether OR Diarylether OR Diazonium salt OR Disulfide OR Enamine OR Enol OR Enolether OR Ether OR Halogen derivative OR Hemiacetal OR Hemiaminal OR Hydrazine derivative OR Hydrazone OR Hydroperoxide OR Hydroxy compound OR Hydroxylamine OR Imidothioester OR Imine OR Isocyanate OR Ketone OR Lactone OR Nitrile OR Nitro compound OR Nitroso compound OR No functional group found OR N-oxide OR Organometallic compound OR Oxime ether OR Oxohetarene OR Peroxide OR Phenol OR Phosphine OR Phosphonic acid OR Phosphonic acid derivative OR Phosphoric acid OR Phosphoric acid derivative OR Phosphoric acid ester OR Primary alcohol OR Primary aliphatic amine OR Primary amine OR Primary aromatic amine OR Quaternary ammonium salt OR Secondary alcohol OR Secondary aliphatic amine OR Secondary amine OR Secondary aromatic amine OR Secondary mixed amine (aryl, alkyl) OR Semicarbazone OR Sufoxide OR Sulfenic acid derivative OR Sulfinic acid derivative OR Sulfonamide OR Sulfone OR Sulfonic acid ester OR Sulfonyl halide OR Sulfuric acid OR Sulfuric acid derivative OR Sulfuric acid monoester OR Tertiary alcohol OR Tertiary aliphatic amine OR Tertiary amine OR Tertiary aromatic amine OR Tertiary mixed amine OR Thioacetal OR Thiocarbonic acid derivative OR Thiocarbonyl compound OR Thiocyanate OR Thioether OR Thioketone OR Thiol OR Thiolactone OR Thiophosphoric acid derivative OR Thiophosphoric acid ester by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "y"

Similarity boundary:Target: C(=O)(O)C1C(N=Nc2ccc(S(=O)(=O)O{-}.[Al]{3+}(.O{-}S(=O)(=O)c3ccc(N=NC4C(C(=O)O)=NN(c5ccc(S(=O)(=O)O)cc5)C4=O)cc3).O{-}S(=O)(=O)c3ccc(N=NC4C(C(=O)O)=NN(c5ccc(S(=O)(=O)O)cc5)C4=O)cc3)cc2)C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=1
Threshold=10%,
Dice(Atom centered fragments)

Domain logical expression index: "z"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.37

Domain logical expression index: "aa"

Parametric boundary:The target chemical should have a value of log Kow which is <= 20.1

Conclusions:

The No Observed Adverse Effect Level (NOAEL) for aluminum tris(4-{[3-carboxy-5-oxo-1- (4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) is predicted to be 2940.66 mg/Kg bw/day.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.1 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose toxicity was predicted for aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl] diazenyl}benzenesulfonate). The study assumed the use of male and female Sprgue Dawley rats. Since no significant treatment related effects were observed at the mentioned dose level, hence the No Observed Adverse Effect Level (NOAEL) for aluminum tris(4-{[3-carboxy-5-oxo-1- (4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) is predicted to be 2940.66 mg/Kg bw/day.

Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

NOAEL

2 940.66 mg/kg bw/day

Study duration:

subchronic

Species:

rat

Quality of whole database:

The data is from K2 prediction database

Repeated dose toxicity: inhalation - systemic effects

Link to relevant study records

Reference

Endpoint:

repeated dose toxicity: inhalation

Data waiving:

exposure considerations

Justification for data waiving:

other:

Critical effects observed:

not specified

Endpoint conclusion

Endpoint conclusion:

no study available

Quality of whole database:

Waiver

Repeated dose toxicity: inhalation - local effects

Endpoint conclusion

Endpoint conclusion:

no study available

Repeated dose toxicity: dermal - systemic effects

Link to relevant study records

Reference

Endpoint:

repeated dose toxicity: dermal

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 3.3 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 3.3, 2017

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of the test material: Pigment yellow 100
- IUPAC name: aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate)
- Molecular formula: C48H33AlN12O27S6
- Molecular weight: 495.4038 g/mol
- Substance type: Organic
- Purity: No data
- Inchi: 1S/C16H12N4O9S2.Al/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);/b18-17+;

Species:

rabbit

Strain:

New Zealand White

Details on species / strain selection:

No data

Sex:

male/female

Details on test animals or test system and environmental conditions:

No data

Type of coverage:

not specified

Vehicle:

not specified

Details on exposure:

No data

Analytical verification of doses or concentrations:

not specified

Details on analytical verification of doses or concentrations:

No data

Duration of treatment / exposure:

21 days

Frequency of treatment:

No data

Remarks:

No data

No. of animals per sex per dose:

No data

Control animals:

not specified

Details on study design:

No data

Positive control:

No data

Observations and examinations performed and frequency:

No data

Sacrifice and pathology:

No data

Other examinations:

No data

Statistics:

No data

Clinical signs:

not specified

Dermal irritation:

not specified

Mortality:

not specified

Body weight and weight changes:

not specified

Food consumption and compound intake (if feeding study):

not specified

Food efficiency:

not specified

Water consumption and compound intake (if drinking water study):

not specified

Ophthalmological findings:

not specified

Haematological findings:

not specified

Clinical biochemistry findings:

not specified

Urinalysis findings:

not specified

Behaviour (functional findings):

not specified

Immunological findings:

not specified

Organ weight findings including organ / body weight ratios:

not specified

Gross pathological findings:

not specified

Neuropathological findings:

not specified

Histopathological findings: non-neoplastic:

not specified

Histopathological findings: neoplastic:

not specified

Other effects:

not specified

Details on results:

No data

Dose descriptor:

NOAEL

Effect level:

87.066 mg/kg bw/day (actual dose received)

Based on:

test mat.

Sex:

male/female

Basis for effect level:

other: No significant alterations were noted at the mentioned dose level

Critical effects observed:

not specified

The prediction was based on dataset comprised from the following descriptors: NOEL
Estimation method: Takes average 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 SN1 OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding by OECD ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Schiff base formation OR Schiff base formation >> Pyrazolones and Pyrazolidinones derivatives OR Schiff base formation >> Pyrazolones and Pyrazolidinones derivatives >> Pyrazolones and Pyrazolidinones  by Protein binding by OASIS v1.3 ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates AND SN2 AND SN2 >> SN2 reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo by Protein binding by OECD

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acylation >> Direct Acylation Involving a Leaving group >> Azlactone OR No alert found OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates and related chemicals by Protein binding by OECD

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.95

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.65

Conclusions:

The predicted No Observed Adverse Effect Level (NOAEL) for Pigment yellow 100 is considered to be 87.065673828 mg/Kg bw/day.

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, repeated dose dermal toxicity was predicted for the test compound Pigment yellow 100. The study assumed the use of male and female New Zealand White rabbits in 21 days study. No significant alterations were noted at the mentioned dose level. The predicted No Observed Adverse Effect Level (NOAEL) for Pigment yellow 100 is considered to be 87.065673828 mg/Kg bw/day.

Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

NOAEL

87.066 mg/kg bw/day

Study duration:

chronic

Species:

mouse

Quality of whole database:

The data is from K2 prediction database

Repeated dose toxicity: dermal - local effects

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Prediction model based estimation and data from read across chemicals have been reviewed to determine the toxic nature of aluminum tris (4- {[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl] diazenyl}benzenesulfonate). The studies are as mentioned below:

 

Repeated dose toxicity: Oral

 

Based on the prediction done using the OECD QSAR toolbox version 3.1 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose toxicity was predicted for aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl] diazenyl}benzenesulfonate). The study assumed the use of male and female Sprgue Dawley rats. Since no significant treatment related effects were observed at the mentioned dose level, hence the No Observed Adverse Effect Level (NOAEL) for aluminum tris(4-{[3-carboxy-5-oxo-1- (4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) is predicted to be 2940.66 mg/Kg bw/day.

 

The predicted data for the target chemical is further supported by the data from read across chemicals as below:

 

Chronic toxicity study was conducted by Borzelleca et al (Food and chemical toxicology, 1988) to evaluate the toxic effects of repeated administration of structurally and functionally similar read across chemical trisodium 5-hydroxy-1-(4-sulphophenyl)-4-(4-sulphophe nylazo) pyrazole-3-carboxylate [RA CAS no 1934 -21 -0; FD & C Yellow No. 5 (tartrazine)] to Charles River CD-1 mice by the oral route. Charles River CD-1 mice were fed FD & C Yellow No. 5 in the diet at levels of 0.0, 0.0, 0.5,1.5 or 5.0% (Actual Dose levels:Males: 714, 2173 or 8103 mg/kg/d; Females: 870, 2662 or 9735 mg/kg/day) in a long-term toxicity study for a maximum of 104 weeks. Each group consisted of 60 males and 60 females. The animals were observed for death, mortality, clinical signs of toxicity, hemotology, body weight and food consumption and were subjected to gross and histopathology. No consistent, significant compound-related adverse effects were noted. Physical observations noted throughout the study included hair loss (due to friction against the cage), lacrimation, nasal discharge, staining of hair in the anogenital region and soft stools. These observations occurred randomly and in low incidence throughout all groups and were not related to compound administration. Amber or yellow-brown coloured urine was noted at all treatment levels within 1 wk of the start of the study. The faeces of mice fed at dietary levels of 1.5 and 5.0% were purple and yellow-brown, respectively. Yellow hair and skin were noted in all treatment groups. The survival of the mice was found to be similar for the treated and control groups throughout the study. Mean body weights of male and female mice in the 5.0% treatment group, and male mice in the 1.5% treatment group were lower than the controls at a number of sampling intervals. These differences, while usually slight, were statistically significant at several intervals. This decrease is not considered toxicologically significant and may be due to the non-nutritive character of FD & C Yellow No. 5. Mean food consumption was increased in male mice that consumed 5.0% FD & C Yellow No. 5. The differences from control values were slight but statistically significant at several sampling intervals. The mean food consumptions among other treatment groups and controls were similar. No consistent statistically significant differences between control and treated animals were observed for the haematological parameters evaluated. A variety of common neoplastic, inflammatory and degenerative lesions were observed macroscopically and histologically. These lesions occurred in similar incidence among control and treated mice and were not considered related to treatment with the compound. There was no significant difference among groups in the number of tumour-bearing animals. Based on these considerations, the no- observed - adverse effect level (NOAEL) established in this study was 5.0% (8103 mg/kg/day and 9735 mg/kg/day for male and female mice, respectively). Lifetime exposure of mice to FD & C Yellow No.5 as a dietary admixture at levels up to 5.0% did not demonstrate carcinogenic or toxic effects.

 

Maekawa et al (Food and chemical toxicology, 1987) performed a 13 week subchronic toxicity study to evaluate the toxic nature of the structurally and functionaly similar read across chemical tartrazine (RA CAS no 1934 -21 -0). The test compound was administered in drinking water at a dose level of 0(control), 0.3, 0.6, 1.25, 2.5 or 5.0% (w/v) (0, 150, 300, 625, 1250 or 2500 mg/Kg bw). All rats were observed daily and clinical signs and deaths were recorded. Body weights were measured once a week. At the end of the study, all survivors were killed and organs and tissues were taken for gross and microscopical examination. Six of the male rats and all of the female rats given tartrazine at 5% in drinking-water died during the study. None of the rats in any of the other groups died. In all but the highest (5%) dose group, there was < 10% depression of body-weight gain compared with the control group. The absolute organ weights of the thymus, lungs, heart, liver, spleen, kidneys and testes of the males given 5% tartrazine and of the liver in the males and females given 2.5% tartrazine were significantly lower than those of the corresponding control groups. However, the relative organ weights (g/100 g body weight) of the brain, lungs, adrenals, kidneys and testes of males in the 5% dose group were increased, and those of the thymus in the males in the highest dose group and of the liver in the females given 2.5% tartrazine were significantly decreased. Histological examination revealed toxic changes only in rats of both sexes in the highest (5%) dose group. In rats that died during the experimental period, severe atrophy and/or degeneration of the haematopoietic organs such as the thymus, bone marrow, lymph nodes or spleen was observed, although no marked changes were detected in other organs. Based on the results observed, the no observed adverse effect level (NOAEL) for the test compound tartrazine is considered to be 2.5 % (1250 mg/Kg bw) when male and female F344 rats were exposed to the test chemical for 13 weeks.

 

This is further supported by the data provided by Gaunt et al (Food and cosmetic toxicology, 1974). Repeated oral toxicity of structurally and functionally similar read across chemical Sunset Yellow FCF (RA CAS no 2783 -94 -0; IUPAC name: disodium 6-hydroxy-5-[(4-sulfonatophenyl) diazenyl]naphthalene-2-sulfonate) was determined by performing a 80 weeks repeated dose toxicity study usiing Charles River CD mouse (male and female) at dose levels of 0, 100, 200, 400 or 800 mg/Kg (0.2, 0.4, 0.8 or 1.6% respectively) by oral diet route. The animals were observed for clinical signs, mortality, body weight changes, hematology and were subjected to gross and histopathology. The feeding of Sunset Yellow FCF did not adversely affect the death rate within the groups, the rate of body-weight gain, the organ weights or the haematological findings. The incidence and severity of the histopathological findings were similar in treated and control mice and there was no evidence of an increased incidence of tumours in the mice given Sunset Yellow FCF. Distension of the bladder, frequently associated with hydroureter and hydronephosis was noted. Pus and hard protein deposits were found in the bladders of many of the mice and in a number of cases it was possible to show that an obstruction had occurred in the urethra in the region of the bulbo-urethral complex. After the male mice were put into individual cages, there was a marked reduction in the number showing this syndrome, although isolated cases of urinary retention were seen throughout the study. Of the malignant tumours found, lymphomas and reticulum-cell neoplasms occurred in treated and control mice. In addition a splenic haemangiosarcoma and a mammary carcinoma were found in the female mice fed on the diet containing the lowest level of Sunset Yellow FCF (100 mg/Kg). A single tumour of the Harderian gland was found in a female from the group given the 1.6% level. The commonest benign tumours were pulmonary adenomas and benign cysts in the ovary, found with a similar frequency in treated and control mice. The only other tumour occurring in treated mice without a similar finding in the controls was a granulosa-cell tumour of the ovary in a mouse given 800 mg/Kg Sunset Yellow FCF. Thus, on the basis of above results the NOAEL (no observed adverse effect level) for Sunset Yellow FCF was considered to be 800 mg/kg diet.

 

Also, Borzelleca et al (Food and chemical toxicology, 1989) performed an experiment to determine the toxicity of structurally and functionally similar read across chemical FD & C Red No. 40 (ALLURA RED; RA CAS no 25956 -17 -6; IUPAC name: disodium 6-hydroxy-5-[(2-methoxy-4-sulphonato -m-tolyl) azo]naphthalene-2-sulphonate) in Sprague Dawley rats in a life time study. 30 Sprague Dawley rats per sex per dose group were fed FD & C Red No. 40 (ALLURA RED) in diet at dose concentration of 0,0.37, 1.39 or 5.19% (0, 180, 701,2829 mg/kg bw/day for males and0, 228, 901, 3604 mg/kg bw/day for females), 1 wk before mating, throughout the 3-wk breeding period, and during the gestation and lactation periods. The animals were observed for clinical signs, mortality, morbidity, body weight and food consumption changes, hematology, clinical chemistry, gross and histopathology. No significant compound related adverse effect were observed on mortality, clinical signs, body weight (except for a reduction in body weight in high-dose 3604 mg/Kg bw/day females at the end of the study), food consumption, hematology, clinical chemistry, gross and histopathology. The no observed adverse-effect level (NOAEL) in this study was 5.19% (2829 mg/kg bw/day) for male rats, and 1.39% (901 mg/kg bw/day) for female rats.

 

Repeated dose toxicity: Inhalation

The test substance aluminium, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-1H-pyrazole-3-carboxylic acid complex has very low vapor pressure [0.000000000000000000000913 (9.13E-022) Pa]. Also the particle size distribution of the substance was found to vary in the size of 150 µm to 600 µm, so the potential for the generation of inhalable vapours of aluminium, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-1H-pyrazole-3-carboxylic acid complex is low. Moreover the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be unlikely to occur and therefore repeated dose toxicity via the inhalation route was considered for waiver.

 

Repeated dose toxicity: Dermal

 

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, repeated dose dermal toxicity was predicted for the test compound Pigment yellow 100. The study assumed the use of male and female New Zealand White rabbits in 21 days study. No significant alterations were noted at the mentioned dose level. The predicted No Observed Adverse Effect Level (NOAEL) for Pigment yellow 100 is considered to be 87.065673828 mg/Kg bw/day.

 

The above predicted data for the target chemical is further supported by the data from read across chemical as mentioned below:

 

Chronic toxicity study was conducted to evaluate by Steven Carson et al (J. Toxicol. Cut. and Ocular toxicology, 1984) to determine the toxic effects of repeated administration of structurally and functionally similar read across chemical trisodium 5-hydroxy-1-(4-sulphophenyl)-4-(4-sulphophe nylazo)pyrazole-3-carboxylate [RA CAS no 1934 -21 -0; FD & C Yellow No. 5 (tartrazine)] to ICR Swiss Webster mouse by the dermal route. A groups of 100 mice (50 per sex) plus an additional positive control group of the same size and a vehicle control group of 300 mice (150 per sex) were used in the study.All colors were prepared at 1.0% suspensions in water. The positive control received 3,4-benzpyrene dissolved in acetone. The test chemical was applied to the clipped dorsal area mice. The animals were observed for mortality, clinical signs and gross pathology and histopathology was performed. Survival was approximately equivalent in all experimental groups except the positive controls who died earlier consistent with survival recorded by others for 3,4-benzpyrene treated mice. Extramedullary hematopoesis was found in all treated groups, equivalent to the findings in the controls. The repeated application of 0.1 ml containing 1 mg dye to the dorsal area of ICR(Swiss Webster derived) white mice twice weekly for 18 months did not produce any adverse effects and did not increase the incidence of neoplasia when compared to controls in any of the groups receiving application of the test substance.Thus the no observed adverse effect level (NOAEL) of the study was considered to be 133.4 mg.

 

In a study mentioned in SCCS (2011) for structurally and functionally similar read across chemical, Chronic repeated dose dermal toxicity study was performed to determine the toxic nature of Acid Orange 7 (RA CAS no 633 -96 -5; IUPAC name: sodium 4-[(2-hydroxy-1-naphthyl)diazenyl] benzenesulfonate) upon repeated exposure for 90 days. A 90 days repeated dose toxicity study in rabbits was conducted at dose levels of 0 (water), 0 (USP White Ointment control), 0.1 (3.0 mg/kg) and 1.0% (303.0 mg/Kg) by dermal route. The treated animals were noted for mortality, clinical signs, hemotological and urinary parameters and the animals were subjected to gross pathology. There was no mortality or any evidence of systemic toxicity. Hematological values, growth responses and urinary components were normal. Gross autopsies disclosed no dose-related findings. Based on these considerations, the No observed adverse effect level (NOAEL) for Acid orange 7 is considered to be 303.0 mg/Kg in 90 days study conducted using rabbits.

 

Repeated dose dermal toxicity study was conducted (IPCS Inchem, 2017) to evaluate the toxic effects of administration of structrally and functionally similar reas across chemical Allura Red AC (RA CAS no 25956 -17 -6; IUPAC na  disodium 6-hydroxy-5-[(2-methoxy-4-sulphonato -m-tolyl) azo]naphthalene-2-sulphonate) using mouse in a 20 months study. 50 male and 50 female mice were dermally applied the test chemical at dose level of 0 or 7142.8 mg/Kg. 25 males and 25 females were exposed to 3,4 -benzypyrene in acetone as the positive control chemical. The results in the positive control group showed the mouse strain used to be sensitive to benzypyrene carcinogenesis. Survival, gross and histopathology of major organs were comparable in the negative controls and animals treated with Allura Red. Histology of the skin revealed comparable incidence and degree of severity of acanthosis, hyperkeratosis and dermatitis for the negative control and the Allura Red groups. Based on these considerations, the No Observed Adverse Effect level for Allura Red AC is considered to be 7142.8 mg/Kg.

Based on the data available for the target chemical and its read across, aluminum tris (4- {[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl] diazenyl}benzenesulfonate) is not likely to classify as a toxicant upon repeated exposure by oral and dermal route of exposure. The read across chemical with CAS no 1934 -21 -0 is the parent compound for aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) and its depicts the non toxic nature in the repeated dose oral and dermal toxicity studies. Considering this and the other read across chemical data, the test chemical aluminum tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazenyl}benzenesulfonate) is considered to be non toxc upon repeated exposure bu oral and dermal route.

Justification for classification or non-classification

Based on the data available for the target chemical and its read across, aluminum tris (4- {[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl] diazenyl}benzenesulfonate) (CAS no 12225 -21 -7) is not likely to classify as a toxicant upon repeated exposure by oral and dermal route of exposure.