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EC number: 258-272-3 | CAS number: 52953-39-6
- 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 Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Eye Irritation:
The ocular irritation potential of Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) was estimated to be not irritating to eyes of New Zealand White rabbits.
Based on the estimated results, Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) can be considered to be not irritating to 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:
- "The test was conducted according to the patch test technique as described in the ""Hazardous Substances Regulations"" under the U.S. Federal Hazardous Substances Labelling Act Sect. 191.11 (February 1965)."
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-)
- Molecular formula: C36H21CrN8O11S.2H
- Molecular weight: 827.6847 g/mole
- Smiles : [H+].[H+].Cc1c\2c(n(n1)c3ccccc3)O[Cr-2]45(Oc6ccc(cc6/N=N2)[N+](=O)[O-])Oc7ccc8ccccc8c7/N=N/c9c1ccc(cc1c(cc9O4)S(=O)(=O) O5)[N+](=O)[O-]
- Inchl: 1S/C20H13N3O7S.C16H13N5O4.Cr/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;/h1-10,24-25H,(H,28,29,30);2-9,22-23H,1H3;/q;;+3/p-3/b22-21+;18-17+;
- Substance type: Organic
- Physical state: Solid - 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:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 0.5g
- Duration of treatment / exposure:
- 24 hours
- Observation period:
- 72 hours
- Number of animals:
- 6
- 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 signs of irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) was estimated to be not irritating to the skin of New Zealand White rabbits.
- Executive summary:
The dermal irritation potential of Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) can be considered to be 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 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and "g" )
and ("h"
and (
not "i")
)
)
and "j" )
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and "p" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Naphthalene sulfonic acids,
condensates by OECD HPV Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael addition
to activated double bonds in heterocyclic ring systems OR AN2 >> Michael
addition to activated double bonds in heterocyclic ring systems >>
Pyrazolone and Pyrazolidine Derivatives OR AN2 >> Schiff base formation
with carbonyl compounds (AN2) OR AN2 >> Schiff base formation with
carbonyl compounds (AN2) >> Pyrazolone and Pyrazolidine Derivatives OR
Schiff base formation OR Schiff base formation >> Schiff base on
pyrazolones and pyrazolidinones OR Schiff base formation >> Schiff base
on pyrazolones and pyrazolidinones >> Pyrazolones and Pyrazolidinones by
Protein binding by OASIS v1.4 ONLY
Domain
logical expression index: "c"
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 >> Aromatic nitro OR SN1 >> Nitrenium Ion
formation >> Unsaturated heterocyclic azo by DNA binding by OECD ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Nitroaromatics OR Radical
OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical
>> Radical mechanism via ROS formation (indirect) >> Fused-Ring
Nitroaromatics OR SN1 OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Fused-Ring Nitroaromatics by DNA binding
by OASIS v.1.4 ONLY
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 Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group 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 No superfragment by
Superfragments ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non-Metals AND Transition Metals
by Groups of elements
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Alkali Earth by Groups of
elements
Domain
logical expression index: "j"
Similarity
boundary:Target:
CC1C2C(N(c3ccccc3)N=1)=O[Cr]134(N2=Nc2cc(N(=O)=O)ccc2O1)N(c1c2ccc(N(=O)=O)cc2c(S(O)(=O)=O)cc1O3)=Nc1c2ccccc2ccc1O4
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Imine form - 1,3-H shift by
Tautomers unstable
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Stable form by Tautomers unstable
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Imine form - 1,3-H shift by
Tautomers unstable
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Enol form by Tautomers unstable
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 782
Da
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 863
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 toolbx 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: Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-)
- Molecular formula: C36H21CrN8O11S.2H
- Molecular weight: 827.6847 g/mole
- Smiles : [H+].[H+].Cc1c\2c(n(n1)c3ccccc3)O[Cr-2]45(Oc6ccc(cc6/N=N2)[N+](=O)[O-])Oc7ccc8ccccc8c7/N=N/c9c1ccc(cc1c(cc9O4)S(=O)(=O) O5)[N+](=O)[O-]
- Inchl: 1S/C20H13N3O7S.C16H13N5O4.Cr/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;/h1-10,24-25H,(H,28,29,30);2-9,22-23H,1H3;/q;;+3/p-3/b22-21+;18-17+;
- Substance type: Organic
- Physical state: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 100 mg
- Duration of treatment / exposure:
- single exposure
- Observation period (in vivo):
- 7 days
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 3
- Details on study design:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 7 d
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No signs of irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) was estimated to be not irritating to eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) was estimated to be not irritating to eyes of New Zealand White rabbits.
Based on the estimated results, Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 6 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 ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and "v" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Naphthalene sulfonic acids,
condensates by OECD HPV Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael addition
to activated double bonds in heterocyclic ring systems OR AN2 >> Michael
addition to activated double bonds in heterocyclic ring systems >>
Pyrazolone and Pyrazolidine Derivatives OR AN2 >> Schiff base formation
with carbonyl compounds (AN2) OR AN2 >> Schiff base formation with
carbonyl compounds (AN2) >> Pyrazolone and Pyrazolidine Derivatives OR
Schiff base formation OR Schiff base formation >> Schiff base on
pyrazolones and pyrazolidinones OR Schiff base formation >> Schiff base
on pyrazolones and pyrazolidinones >> Pyrazolones and Pyrazolidinones by
Protein binding by OASIS v1.4 ONLY
Domain
logical expression index: "c"
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 >> Aromatic nitro OR SN1 >> Nitrenium Ion
formation >> Unsaturated heterocyclic azo by DNA binding by OECD ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Nitroaromatics OR Radical
OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical
>> Radical mechanism via ROS formation (indirect) >> Fused-Ring
Nitroaromatics OR SN1 OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Fused-Ring Nitroaromatics by DNA binding
by OASIS v.1.4 ONLY
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 Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group 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 Non-Metals AND Transition Metals
by Groups of elements
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Alkali Earth by Groups of
elements
Domain
logical expression index: "i"
Similarity
boundary:Target:
CC1C2C(N(c3ccccc3)N=1)=O[Cr]134(N2=Nc2cc(N(=O)=O)ccc2O1)N(c1c2ccc(N(=O)=O)cc2c(S(O)(=O)=O)cc1O3)=Nc1c2ccccc2ccc1O4
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "j"
Similarity
boundary:Target:
CC1C2C(N(c3ccccc3)N=1)=O[Cr]134(N2=Nc2cc(N(=O)=O)ccc2O1)N(c1c2ccc(N(=O)=O)cc2c(S(O)(=O)=O)cc1O3)=Nc1c2ccccc2ccc1O4
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Aryl AND Fused carbocyclic
aromatic AND Fused saturated heterocycles AND Fused unsaturated
heterocycles AND Heterocyclic spiro rings AND Naphtalene AND
Nitrobenzene AND Pyrazolone AND Sulfonic acid AND Unsaturated
heterocyclic amine AND Unsaturated heterocyclic fragment by Organic
Functional groups
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Urea derivatives by Organic
Functional groups
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Aryl AND Fused carbocyclic
aromatic AND Fused saturated heterocycles AND Fused unsaturated
heterocycles AND Heterocyclic spiro rings AND Naphtalene AND
Nitrobenzene AND Pyrazolone AND Sulfonic acid 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 Pyrazole by Organic Functional
groups
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Aryl AND Fused carbocyclic
aromatic AND Fused saturated heterocycles AND Fused unsaturated
heterocycles AND Heterocyclic spiro rings AND Naphtalene AND
Nitrobenzene AND Pyrazolone AND Sulfonic acid AND Unsaturated
heterocyclic amine AND Unsaturated heterocyclic fragment by Organic
Functional groups
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Enol by Organic Functional groups
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Aryl AND Fused carbocyclic
aromatic AND Fused saturated heterocycles AND Fused unsaturated
heterocycles AND Heterocyclic spiro rings AND Naphtalene AND
Nitrobenzene AND Pyrazolone AND Sulfonic acid AND Unsaturated
heterocyclic amine AND Unsaturated heterocyclic fragment by Organic
Functional groups
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Biphenyl by Organic Functional
groups
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Aryl AND Fused carbocyclic
aromatic AND Fused saturated heterocycles AND Fused unsaturated
heterocycles AND Heterocyclic spiro rings AND Naphtalene AND
Nitrobenzene AND Pyrazolone AND Sulfonic acid AND Unsaturated
heterocyclic amine AND Unsaturated heterocyclic fragment by Organic
Functional groups
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Carboxylic acid by Organic
Functional groups
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 733
Da
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 863
Da
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin irritation:
Various studies have been investigated to ascertain the dermal irritation potential of chemical Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5 -nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3 -onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) (CAS No. 52953-39-6) . These include in vivo experiments in rabbits for the target chemical as well as its structurally similar read across chemicals, Pigment Red 23 [CAS: 6471-49-4] and functionally 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) [CAS: 5601-29-6] and Sodium 3-hydroxy-4-[(2 -hydroxynaphthyl)azo]-7-nitronaphthalene-1-sulphonate [CAS: 3618-58-4]. The experimental results have also been compared with the predictions obtained from OECD QSAR toolbox.
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 test chemical Dihydrogen [2,4 -dihydro-4-[(2-hydroxy-5 -nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-). Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5 -nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) was estimated to be not irritating to skin of New Zealand White rabbits.
This is supported by the experimental study was conducted(Sustainability Support Services (Europe) AB has letter of access, 1974) on six rabbits (3/sex) of Russian breed to determine the primary-irritation index, which serves as a measure of the acute irritation, provoked by the structurally similar read across chemical, Pigment Red 23 [CAS:6471-49-4] on the skin of the rabbits.
In this test, each rabbits were shaved on the whole back and flanks two days before treatment with an electric clipper. The shaven skin on the left side was slightly scarified immediately before treatment. A gauze patch 2.5 x 2.5 cm was soaked with the test substance and immediately applied to the prepared skin. The chemical was applied to the each side at a dose of 500 mg (0.5g) in 50 % polyethylene glycol trituration (PEG 400). The gauze patches were removed 24 hours after the application. The reaction of the skin was appraised upon removal and after 72 hours.
The primary irritation index as the measure of the acute skin irritation provoked by the substance was defined as the average of all the ratings found after 24 and 72 hours on the intact and slightly scarified skin. Compound producing combined averages (primary irritation indexes) of 2 or less were only mildly irritating; whereas those with indexes from 2 to 5 were moderate irritants, and those with scores above 6 were considered severe irritants.
The primary irritation index of chemical TK 11451/ Pigment Red 23 (CAS No: 6471-49-4) was estimated to be 0. Hence Pigment Red 23 [CAS: 6471-49-4] was considered to be not irritating to the rabbits’ skin.
The above results are supported by the experimental study summarized in Environment and Quality of Life - Reports (Seventh Series) for Acid Yellow 121 European Commission (EC) - Scientific Committee on Cosmetology (SCC), 1988; for the functionally 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)[CAS: 5601-29-6].The test material was applied on the guinea pig skin in concentration 0.1% in Cremophor EL : water (15:85) three times a day on two successive days and washed away after 20 minutes exposure.
No skin irritation reaction was observed. Hence, Chromium complex of 1-phenyL-3-methyL-4-(2'-carboxy phenyLazo)-5-hydroxy pyrazole was considered to be not irritating to skin.
These results are further supported by experimental result summarized in REPORTS OF The Scientific Committee on Cosmetology (NINTH SERIES), Scientiic Committee on Cosmetology, 2000; for the functionally similar read across chemical, Sodium 3-hydroxy-4-[(2-hydroxynaphthyl)azo]-7-nitronaphthalene-1-sulphonate [CAS: 3618-58-4]. The test material was applied in the concentration 0.1 ml of 2% in aqueous solution for 4 hrs. Then the substance remainders were washed off. Observations for signs of dermal irritation were recorded 0.5 hour after washing and once daily for 72 hrs. No signs of irritation were observed. The Draize score was 0.0 .Hence, Sodium 3-hydroxy-4-[(2-hydroxynaphthyl)azo]-7-nitronaphthalene-1-sulphonate was considered to be not irritating to skin of rabbit.
Based on the available studies for the target as well as its structurally and functionally similar read across chemicals and applying the weight of evidence approach, Dihydrogen [2,4 -dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) [CAS: 52953-39-6] can be considered to be not irritating to skin. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Eye irritation:
Various studies have been investigated to ascertain the ocular irritation potential of chemical Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5 -nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3 -onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) (CAS No. 52953-39-6) . These include in vivo experiments in rabbits for the target chemical as well as its structurally similar read across chemicals, Pigment Red 23 [CAS: 6471-49-4] and functionally 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) [CAS: 5601-29-6] and Sodium 3-hydroxy-4-[(2 -hydroxynaphthyl)azo]-7-nitronaphthalene-1-sulphonate [CAS: 3618-58-4]. The experimental results have also been compared with the predictions obtained from OECD QSAR toolbox.
In a prediction done by SSS (2018) using the OECD QSAR toolbox v3.4 with log kow as the primary descriptor, the ocular irritation potential was estimated for test chemical Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5 -nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-). Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5 -nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) was estimated to be not irritating to eyes of New Zealand White rabbits.
This is supported by the experimental study was conducted(Sustainability Support Services (Europe) AB has letter of access, 1974) on six rabbits (3/sex) of Russian breed to determine the primary-irritation index, which serves as a measure of the acute irritation, provoked by the structurally similar read across chemical, Pigment Red 23 [CAS: 6471-49-4] on the eye of the rabbits.
About 0.1g of the test substance Pigment Red 23 (CAS No: 6471-49-4) were introduced into the conjunctival sac of the left eye with a spatula. After application, the eyelids were held open for a few seconds. The right eye served as a control. The treated eyes of three rabbits were each rinsed with 10 ml lukewarm water about 30 seconds after treatment. The reactions were appraised with a slit-lamp after 24 hours and after 2,3,4 and 7 days on the basis of the "Appraisal of the Safety of Chemicals in Foods, Drugs and Cosmetics" (1959) of the AFDO.
The primary irritation index of chemical TK 11451/ Pigment Red 23 (CAS No: 6471-49-4) was estimated to be 0 for the cornea, 0 for the iris and 0 for the conjunctivae. Hence Pigment Red 23 (CAS No: 6471-49-4) was considered to be not irritating to the rabbits’ eye.
The above results are supported by the experimental study summarized in Environment and Quality of Life - Reports (Seventh Series) for Acid Yellow 121 European Commission (EC) - Scientific Committee on Cosmetology (SCC), 1988; for the functionally 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)[CAS: 5601-29-6]. The test material was subjected on guinea pigs eye in the concentration 0.1ml of 0.1% concentration in a Cremophor EL/water mixture. No positive ocular irritation reactions were observed. Hence, Chromium complex of 1-phenyL-3-methyL-4-(2'-carboxy phenyLazo)-5-hydroxy pyrazole was considered to be not eye irritant.
The above experimental data was supported by experimental result summarized in Reports of The Scientific Committee on Cosmetology (NINTH SERIES), Scientific Committee on Cosmetology, 2000 for the functionally similar read across substance, Sodium 3-hydroxy-4-[(2-hydroxynaphthyl)azo]-7-nitronaphthalene-1-sulphonate [CAS: 3618-58-4].
0.1 ml of 2% test material in deionized water was instilled in the conjunctival sac of the left eye of 3 New Zealand White rabbits. The untreated right eyes served as controls. The eyes were examined 1, 24, 48 and 72 hours after application. At 24 hours and 72 hours an additional examination was carried out after the instillation of one drop of 1 % fluorescein-sodium solution. Slight chemosis was observed in all animals with primary irritation score 1.83. Based on the scoringSodium 3-hydroxy-4-[(2-hydroxynaphthyl)azo]-7-nitronaphthalene-1 -sulphonate was considered to be not irritating to rabbit eye.
Based on the available studies for the target as well as its structurally and functionally similar read across chemicals and applying the weight of evidence approach, Dihydrogen [2,4 -dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) [CAS: 52953-39-6] can be considered to be not irritating to eyes. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Justification for classification or non-classification
Based on the available information, Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-)is not likely to cause severe irritation to eyes and skin.
Hence, Dihydrogen [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-) can be classified under the category “Not Classified”
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