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EC number: 235-428-9 | CAS number: 12225-21-7 This substance is identified in the Colour Index by Colour Index Constitution Number, C.I. 19140:1.
- 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
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
- 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
- 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.
Reference
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
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
- Endpoint:
- repeated dose toxicity: inhalation
- Data waiving:
- exposure considerations
- Justification for data waiving:
- other:
- Critical effects observed:
- not specified
Reference
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
- 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
- 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.
Reference
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
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.
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