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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 Sensitization:
The skin sensitization 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 by SSS (2018) using OECD QSAR toolbox v3.4 with log kow 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 predicted to be non sensitizing to the skin of female guinea pigs.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- 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
- Type of study:
- guinea pig maximisation test
- 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:
- guinea pig
- Strain:
- not specified
- Sex:
- female
- Details on test animals and environmental conditions:
- no data available
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- 20
- Details on study design:
- no data available
- Reading:
- 1st reading
- Group:
- test chemical
- Clinical observations:
- no signs of dermal sensitization observed
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: Negative
- 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 predicted to be non sensitizing to the skin of female guinea pigs. - Executive summary:
The skin sensitization 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 by SSS (2018) using OECD QSAR toolbox v3.4 with log kow 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 predicted to be non sensitizing to the skin of female guinea pigs.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest 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 (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and "n" )
)
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 Non binder, impaired OH or NH2
group OR Non binder, non cyclic structure OR Non binder, without OH or
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 Not possible to classify
according to these rules (GSH) by Protein binding potency
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Highly reactive (GSH) OR Highly
reactive (GSH) >> Alkyl vinyl sulfones (MA) by Protein binding potency
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Metal atoms were identified AND
Metals (1a) AND Not covered by current version of the decision tree by
DART scheme v.1.0
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non-Metals AND Transition Metals
by Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alkali Earth by Groups of
elements
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 657
Da
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 842
Da
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization:
Various studies have been investigated to ascertain the degree of dermal sensitization caused by the target 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 guinea pigs for the target chemical as well as its 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.
The skin sensitization 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 by SSS (2018) using OECD QSAR toolbox v3.4 with log kow 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 predicted to be non sensitizing to the skin of female guinea pigs.
This is 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 in induction treatment was subjected onto the skin of guinea pig by intra-cutaneous injections of 0.1 ml of 0.1 % aqueous solution three times per day for 5 successive days followed by one intracutaneous challenge injection of the same solution after 4 weeks of induction treatment. No skin allergic reactions were observed. Hence,Chromium complex of 1-phenyL-3-methyL-4-(2'-carboxy phenylazo)-5-hydroxy pyrazole was considered to be not skin sensitizing.
The above experimental results were further supported by experimental data summarized in Reports of The Scientific Committee on Cosmetology (NINTH SERIES), Scientific 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]. In the induction phase 3 series of intradermal injections were given in the clipped dorsal shoulder region of the guinea pigs. The intradermal injections were divided as follows: 2 injections of 0.05 ml of a 10 % solution of the test substance in aqua dest., 2 injections of 0.05 ml of the test substance (10 %) in Freund’s Complete Adjuvant (FCA) and 2 injections of 0.05 ml FCA. The control group received the vehicle. 0.5 g of the test material was applied to the skin of the guinea pigs for 48 hours under occlusion. After a certain rest phase, the challenge phase started. The left shoulder was treated with 0.2 g of the test substance (100 %) in a 24 hours closed patch test, while the right shoulder was treated with the vehicle. The control animals were treated the same way, using the vehicle only.
Observations were noted 48 hours after the end of the challenge exposure. No skin reactions were observed after induction and challenge treatment. Hence, Sodium 3-hydroxy-4-[(2-hydroxynaphthyl)azo]-7-nitronaphthalene-1-sulphonate was considered to be not sensitizing to skin.
Based on the available studies for the target as well as the 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 sensitizing to skin and can be classified under the category “Not Classified” as per CLP regulation.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Available data for 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-) suggests that it is not likely to cause any dermal sensitization.
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 sensitizer to skin and can be classified under the category “Not Classified” as per CLP regulation.
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