Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
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
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
Gene mutation in vitro:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted 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-). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 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 not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- 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 3.4 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 3.4, 2018
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - Name of the 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-)
- IUPAC name: 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/mol
- Substance type: Organic - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- No data
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation system
- Test concentrations with justification for top dose:
- No data
- Vehicle / solvent:
- No data
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Positive control substance:
- not specified
- Details on test system and experimental conditions:
- No data
- Rationale for test conditions:
- No data
- Evaluation criteria:
- Prediction is done considering a dose dependent increase in the number of revertants/plate
- Statistics:
- No data
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98 and TA 100
- Metabolic activation:
- not specified
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Additional information on results:
- No data
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- 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 not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted 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-). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 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 not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result 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: "Gene mutation"
Estimation method: Takes highest mode value from the 8 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
or "b" or "c" or "d" )
and "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and "q" )
)
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 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 ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
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,
NH2 group OR Weak binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as H-acceptor-path3-H-acceptor AND
Hydrazine AND Nitro-aromatic by in vivo mutagenicity (Micronucleus)
alerts by ISS
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as alpha,beta-unsaturated carbonyls
OR Aromatic diazo by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non-Metals AND Transition Metals
by Groups of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Metals by Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Non-Metals AND Transition Metals
by Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "n"
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 alerts for skin
sensitization by OASIS v1.4
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Michael Addition by Protein
binding alerts for skin sensitization by OASIS v1.4
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 675
Da
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 931
Da
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Gene mutation in vitro:
Prediction model based estimation for the target chemical and the data from read across chemicals have been reviewed to determine the mutagenic nature 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-). The studies are as mentioned below:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted 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-). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. 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 not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
The experimental data for tha read across chemicals is as mentioned below:
Gene mutation toxicity study was performed by Matsushima et al (Mutation research, 1978) to determine the mutagenic nature of 50 -60% structurally similar read across chemical Eriochrome Black T (RA CAS no 1787 -61 -7; IUPAC name: (4Z)-4-[(1-hydroxynaphthalen-2-yl) hydrazinylidene] -7-nitro-3- oxonaphthalene-1-sulfonic acid). The mutagenicities of this benzidine diazo-dye was not detected by the Salmonella standard plate method with a metabolic activation system (S-9 Mix) or even by the more sensitive modification (preincubation method) in which tester strain was incubated with the test chemical and S-9 Mix at 30°C for 30 min before plating on minimal glucose agar plates. Addition of riboflavin to the S-9 Mix (1µmole/ml of S-9 Mix) was necessary for demonstration of the mutagenicities of azo- and diazo-compounds by the preincubation method. Riboflavin enhanced the azo-reductase activity in S-9 mix. Eriochrome Black T did not induce mutation in Salmonellatyphimurium strains TA100, TA98, in the presence of S9 metabolic activation system. It however induced gene mutation in in strain TA98 in the absence of S9 metabolic activation system.
This is further supported by data from another 50 -60% strcuturally similar read across chemical. Gene mutation study was conducted by Milvy et al ( Journal of Toxicology and Environmental Health, 1978) to evaluate the mutagenic nature of read across chemical Lithol red (RA CAS no 1284 -18 -6). The study was performed using the preincubation protocol using Salmonella typhimurium TA98, TA1538 and TA1535 both in the presence and absence of S9 metabolic activation system.10 µg of the dye partially or completely dissolved in 0.01 ml of dimethyl sulfoxide (DMSO) was added to 0.9 ml of the reagents in the liquid phase and incubated 30 min at 37°C with shaking before plating 0.1 ml onto minimal plates. Lithol red did not induce mutation in the Salmonella typhimurium TA98, TA1538 and TA1535 in the presence and absence of S9 metabolic activation system and hence is negative for gene mutation in vitro.
Based on the available data for the target chemical and its read across 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-) is not likely to classify as a gene mutant in vitro.
Justification for classification or non-classification
Based on the available data for the target chemical and its read across read across 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) is not likely to classify as a gene mutant in vitro.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.