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EC number: 257-791-2 | CAS number: 52256-39-0
- 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
Skin Irritation:
The dermal irritation potential of Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor.
Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated result; Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) can be considered not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Eye Irritation:
The ocular irritation potential of Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor.
Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to the eyes of rabbits.
Based on the estimated result; Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) can be considered not irritating to the eyes and can be classified under the category “Not Classified” as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- 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 v3.4 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-)
- IUPAC name: Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl-5-oxo -1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-)
- Molecular formula: C33H24CrN9O7
- Molecular weight: 710 g/mole
- Substance type: Organic
- Physical state: Solid powder - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- semiocclusive
- Preparation of test site:
- shaved
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 0.5g
- Duration of treatment / exposure:
- 4 hours
- Observation period:
- 72 hours
- Number of animals:
- 3
- Details on study design:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to the skin of New Zealand White rabbits.
- Executive summary:
The dermal irritation potential of Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor.
Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated result; Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) can be considered not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and "q" )
and "r" )
and ("s"
and "t" )
)
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 >> Aromatic nitro 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 Anion AND Discrete chemical by
Substance Type
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael addition
to activated double bonds in heterocyclic ring systems AND AN2 >>
Michael addition to activated double bonds in heterocyclic ring systems
>> Pyrazolone and Pyrazolidine Derivatives AND AN2 >> Schiff base
formation with carbonyl compounds (AN2) AND AN2 >> Schiff base formation
with carbonyl compounds (AN2) >> Pyrazolone and Pyrazolidine Derivatives
AND Schiff base formation AND Schiff base formation >> Schiff base on
pyrazolones and pyrazolidinones AND Schiff base formation >> Schiff base
on pyrazolones and pyrazolidinones >> Pyrazolones and Pyrazolidinones by
Protein binding by OASIS v1.4
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 by Protein binding by
OECD
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, non cyclic structure OR Non binder, without OH or
NH2 group OR Strong binder, NH2 group OR Strong binder, OH group OR Very
strong binder, OH group OR Weak binder, OH group by Estrogen Receptor
Binding
Domain
logical expression index: "g"
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 by Protein binding by
OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation >> Direct Acylation
Involving a Leaving group >> Acyl halides (including benzyl and
carbamoyl deriv.) OR Acylation >> Direct Acylation Involving a Leaving
group >> Anhydrides OR Michael addition OR Michael addition >> Polarised
Alkenes OR Michael addition >> Polarised Alkenes >> Polarised alkene -
esters OR SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2
reaction at sp3 carbon atom >> Alkyl diazo OR SN2 >> SN2 reaction at sp3
carbon atom >> Allyl acetates and related chemicals OR SNAr OR SNAr >>
Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic
substitution >> Activated halo-benzenes OR SNAr >> Nucleophilic aromatic
substitution >> Halo-triazines by Protein binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Aromatic amines OR Esters of
organic sulfonic or sulfuric esters OR Hydrazines,hydrazonium salts OR
Ketones OR Phenols OR Sulfonic acids or their salts by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O AND Group 9 - Trans.Metals Co,Rh,Ir
by Chemical elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr by Chemical elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O AND Group 9 - Trans.Metals Co,Rh,Ir
by Chemical elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Group 17 - Halogens Cl by
Chemical elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O AND Group 9 - Trans.Metals Co,Rh,Ir
by Chemical elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Group 17 - Halogens I by
Chemical elements
Domain
logical expression index: "q"
Similarity
boundary:Target:
CC1C{-}(N=Nc2cc(N(=O)=O)ccc2O{-}.[Co]{3+}2.C{-}3(C(C)=NN(c4ccccc4)C3=O)N=Nc3ccccc3C(=O)O{-}.2)C(=O)N(c2ccccc2)N=1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "r"
Similarity
boundary:Target:
CC1C{-}(N=Nc2cc(N(=O)=O)ccc2O{-}.[Co]{3+}2.C{-}3(C(C)=NN(c4ccccc4)C3=O)N=Nc3ccccc3C(=O)O{-}.2)C(=O)N(c2ccccc2)N=1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 551
Da
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 751
Da
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vivo
- 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 v3.4 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-)
- IUPAC name: Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl-5-oxo -1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-)
- Molecular formula: C33H24CrN9O7
- Molecular weight: 710 g/mole
- Substance type: Organic
- Physical state: Solid powder - Species:
- rabbit
- Strain:
- not specified
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 50 mg
- Duration of treatment / exposure:
- single exposure
- Observation period (in vivo):
- 72 hours
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 2
- Details on study design:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- no irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to the eyes of rabbits.
- Executive summary:
The ocular irritation potential of Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor.
Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to the eyes of rabbits.
Based on the estimated result; Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) can be considered not irritating to the eyes and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 8 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and "i" )
and ("j"
and (
not "k")
)
)
and "l" )
and ("m"
and (
not "n")
)
)
and ("o"
and "p" )
)
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 >> Aromatic nitro 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 Anion AND Discrete chemical by
Substance Type
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael addition
to activated double bonds in heterocyclic ring systems AND AN2 >>
Michael addition to activated double bonds in heterocyclic ring systems
>> Pyrazolone and Pyrazolidine Derivatives AND AN2 >> Schiff base
formation with carbonyl compounds (AN2) AND AN2 >> Schiff base formation
with carbonyl compounds (AN2) >> Pyrazolone and Pyrazolidine Derivatives
AND Schiff base formation AND Schiff base formation >> Schiff base on
pyrazolones and pyrazolidinones AND Schiff base formation >> Schiff base
on pyrazolones and pyrazolidinones >> Pyrazolones and Pyrazolidinones by
Protein binding by OASIS v1.4
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 by Protein binding by
OECD
Domain
logical expression index: "e"
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 >> Aromatic nitro AND SN1 >> Nitrenium Ion
formation >> Unsaturated heterocyclic azo by DNA binding by OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl
Halide >> Acyl halide OR Acylation >> P450 Mediated Activation to
Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation
to Isocyanates or Isothiocyanates >> Formamides OR Michael addition OR
Michael addition >> P450 Mediated Activation of Heterocyclic Ring
Systems OR Michael addition >> P450 Mediated Activation of Heterocyclic
Ring Systems >> Furans OR Michael addition >> P450 Mediated Activation
to Quinones and Quinone-type Chemicals OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl
phenols OR Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Arenes OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR
Michael addition >> Polarised Alkenes-Michael addition OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated amides OR Michael addition >> Polarised Alkenes-Michael
addition >> Alpha, beta- unsaturated esters OR Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated ketones
OR No alert found OR Schiff base formers OR Schiff base formers >>
Chemicals Activated by P450 to Glyoxal OR Schiff base formers >>
Chemicals Activated by P450 to Glyoxal >> Ethanolamines (including
morpholine) OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion
Formation >> Allyl benzenes OR SN1 >> Iminium Ion Formation OR SN1 >>
Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium
Ion formation >> Aromatic phenylureas OR SN1 >> Nitrenium Ion formation
>> Primary (unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion
formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >>
Tertiary aromatic amine OR SN2 OR SN2 >> P450 Mediated Epoxidation OR
SN2 >> P450 Mediated Epoxidation >> Coumarins OR SN2 >> SN2 at an sp3
Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides OR
SN2 >> SN2 at an sp3 Carbon atom >> Sulfonates by DNA binding by OECD
Domain
logical expression index: "g"
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 by Protein binding by
OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo
OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >>
Nucleophilic aromatic substitution >> Activated halo-benzenes by Protein
binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O AND Group 9 - Trans.Metals Co,Rh,Ir
by Chemical elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Group 16 - Sulfur S by Chemical
elements
Domain
logical expression index: "l"
Similarity
boundary:Target:
CC1C{-}(N=Nc2cc(N(=O)=O)ccc2O{-}.[Co]{3+}2.C{-}3(C(C)=NN(c4ccccc4)C3=O)N=Nc3ccccc3C(=O)O{-}.2)C(=O)N(c2ccccc2)N=1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Aryl AND Azo AND Carboxylic acid
AND Cobalt, salt AND Nitrobenzene AND Phenol AND Pyrazolone AND
Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by
Organic Functional groups
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkyl arenes by Organic
Functional groups
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 436
Da
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 850
Da
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
In different studies,Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-)has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemicaland its structurally similar read across chemicals,Chromium(3+) ion hydrogen bis([(6E)-6-{2-[(4Z)-3-methyl-5-oxo-1-phenyl-4 ,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1 -ylidene}cyclohexa-2,4-dien-1- ylidene]methanebis(olate)) (Acid yellow 121) [CAS:5601-29-6] and Chromium complex of 1-phenyl-3-methyl 4-(2'hydroxy-3'-sulfo-5'-chlorophenylazo) 5 -hydroxypyrazole(Acid Red 180)[CAS: 6408-26-0].The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2018) using the OECD QSAR toolbox v3.4 with log kow as the primary descriptor, the skin irritation potential was estimated for Hydrogen [2,4-dihydro-4-[(2 -hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-). Hydrogen [2,4-dihydro-4-[(2 -hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to New Zealand White rabbit skin.
This is supported by the experimental study summarized in Scientific Committee on Cosmetology (seventh series), 1988; for thestructurally similar read across chemical,Chromium(3+) ion hydrogen bis([(6E)-6-{2-[(4Z)-3-methyl-5-oxo-1-phenyl-4 ,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1 -ylidene}cyclohexa-2,4-dien-1- ylidene]methanebis(olate)) (Acid yellow 121) [CAS:5601-29-6].
0.1% test chemical in Cremophor EL : water (15:85) was applied on the guinea pig skin three times a day on two successive days and washed away after 20 minutes exposure. The guinea pigs were observed for dermal reactions.
Repeated exposures to the test chemical didnot cause any dermal irritation/corrosion in guinea pigs. Hence, chromium(3+) ion hydrogen bis([(6E)-6-{2-[(4Z)-3-methyl-5-oxo-1-phenyl-4,5 -dihydro-1H-pyrazol-4-ylidene]hydrazin-1-ylidene}cyclohexa-2,4-dien-1-ylidene]methanebis(olate)) was considered to be not irritating to skin.
These results are further supported by the experimental study summarized in Scientific Committee on Cosmetology (seventh series), 1988; for thestructurally similar read across chemical,Chromium complex of 1-phenyl-3-methyl 4-(2'hydroxy-3'-sulfo-5'-chlorophenylazo) 5-hydroxypyrazole(Acid Red 180)[CAS: 6408-26-0].
1% aqueous solution of the test chemical in 1% methylcellulose was applied on the skin of guinea pigs 3 times on day 1, and 3 times on day 2. The guinea pigs were evaluated daily for dermal reactions.
No dermal reactions were observed even after repeated daily exposures to the test chemical. Hence, Chromium complex of 1-phenyl-3-methyl 4-(2'hydroxy-3'-sulfo-5'-chlorophenylazo) 5 -hydroxypyrazole(Acid Red 180)[CAS: 6408-26-0] can be considered to be not irritating to guinea pog skin.
Based on the available data for the target chemical as well as its structurally similar read across chemicals, and applying the weight of evidence approach, Hydrogen [2,4-dihydro-4-[(2 -hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) can be considered to be not irritating to skin.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Eye Irritation:
In different studies,Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-)has been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemicaland its structurally similar read across chemicals,Chromium(3+) ion hydrogen bis([(6E)-6-{2-[(4Z)-3-methyl-5-oxo-1-phenyl-4 ,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1 -ylidene}cyclohexa-2,4-dien-1- ylidene]methanebis(olate)) (Acid yellow 121) [CAS:5601-29-6] and 4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one](Pigment Orange 13)[CAS: 3520-72-7].The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2018) using the OECD QSAR toolbox v3.4 with log kow as the primary descriptor, the eye irritation potential was estimated for Hydrogen [2,4-dihydro-4-[(2 -hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-). Hydrogen [2,4-dihydro-4-[(2 -hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to rabbit eyes.
This is supported by the experimental study summarized in Scientific Committee on Cosmetology (seventh series), 1988; for thestructurally similar read across chemical,Chromium(3+) ion hydrogen bis([(6E)-6-{2-[(4Z)-3-methyl-5-oxo-1-phenyl-4 ,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1 -ylidene}cyclohexa-2,4-dien-1- ylidene]methanebis(olate)) (Acid yellow 121) [CAS:5601-29-6].
0.1% test chemical in Cremophor EL : water mixture was instilled into the guinea pig eyes and observed for reactions.
No positive ocular irritation reactions were observed. Hence, Chromium(3+) ion hydrogen bis([(6E)-6-{2-[(4Z)-3-methyl-5-oxo-1-phenyl-4 ,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1 -ylidene}cyclohexa-2,4-dien-1- ylidene]methanebis(olate)) was considered to be not eye irritant.
These results are further supported by the experimental study summarized inScientific Committee on Cosmetology (seventh series), 1988; for thestructurally similar read across chemical,4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one](Pigment Orange 13)[CAS: 3520-72-7].
100 mg undiluted test chemical was instilled into the eyes of rabbits and observed for effects till 7 days.
Slight irritation effects were observed which were fully recovered within 7 days. Hence, 4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one was considered to be not irritating to rabbit eye.
Based on the available data for the target chemical as well as its structurally similar read across chemicals, and applying the weight of evidence approach, Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) can be considered to be not irritating to eyes.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Justification for classification or non-classification
Available data for Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) indicates that it is not likely to cause severe irritation or corrosion to eyes and skin.
Hence, Hydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) can be classified under the category “Not Classified” for skin and eye irritation as per CLP regulation.
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