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EC number: 274-356-2 | CAS number: 70161-20-5
- 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 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5- sulphobenzoato(5-)]cupra . 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. Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra 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, 2017
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - Name of the test material: Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra
- IUPAC name: Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra
- Molecular weight: No data
- Molecular formula: C24H11Cl3CuN7O9S2.3Na
- Smiles:OS(=O)(=O)c1ccc2c(c1)C(=O)O{-}.[Cu]{2+}13N2=NC(c2ccccc2)N=N1c1cc(S(O)(=O)=O)cc(Nc2c(Cl)c(Cl)nc(Cl)n2)c1O{-}.3 - 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 revrtants/plate
- Statistics:
- No data
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Metabolic activation:
- with
- 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:
- Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra 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 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5- sulphobenzoato(5-)]cupra . 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. Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5-sulphobenzoato(5-)]cupra 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 5 nearest neighbours
Domain logical expression:Result: In Domain
(((("a"
or "b" or "c") and("d"
and(not
"e")) ) and("f"
and(not
"g")) ) and("h"
and "i") )
Domain
logical expression index: "a"
Referential
boundary:The
target chemical should be classified as Michael addition AND Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals AND Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Arenes by DNA binding by OECD
Domain
logical expression index: "b"
Referential
boundary:The
target chemical should be classified as SNAr AND SNAr >> Nucleophilic
aromatic substitution on activated aryl and heteroaryl compounds AND
SNAr >> Nucleophilic aromatic substitution on activated aryl and
heteroaryl compounds >> Activated aryl and heteroaryl compounds by
Protein binding by OASIS v1.4
Domain
logical expression index: "c"
Referential
boundary:The
target chemical should be classified as SNAr AND SNAr >> Nucleophilic
aromatic substitution AND SNAr >> Nucleophilic aromatic substitution >>
Halo-pyrimidines by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary:The
target chemical should be classified as Michael addition AND Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals AND Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Arenes by DNA binding by OECD
Domain
logical expression index: "e"
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 >> Isocyanates and Isothiocyanates OR
Acylation >> Isocyanates and Isothiocyanates >> Isothiocyanates OR
Acylation >> P450 Mediated Activation to Acyl Halides OR Acylation >>
P450 Mediated Activation to Acyl Halides >> 1,1-Dihaloalkanes OR
Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates
OR Acylation >> P450 Mediated Activation to Isocyanates or
Isothiocyanates >> Benzylamines-Acylation OR Acylation >> P450 Mediated
Activation to Isocyanates or Isothiocyanates >> Formamides 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 >> Hydroquinones OR Michael addition
>> Polarised Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR No alert
found OR Schiff base formers OR Schiff base formers >> Chemicals
Activated by P450 to Mono-aldehydes OR Schiff base formers >> Chemicals
Activated by P450 to Mono-aldehydes >> Benzylamines-Schiff base OR
Schiff base formers >> Chemicals Activated by P450 to Mono-aldehydes >>
Thiazoles OR Schiff base formers >> Direct Acting Schiff Base Formers OR
Schiff base formers >> Direct Acting Schiff Base Formers >> Mono
aldehydes OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium
Ion Formation >> Aliphatic N-Nitro OR SN1 >> Carbenium Ion Formation >>
Allyl benzenes OR SN1 >> Carbenium Ion Formation >> N-Nitroso
(alkylation) OR SN1 >> Carbenium Ion Formation >> Polycyclic (PAHs) and
heterocyclic (HACs) aromatic hydrocarbons-SN1 OR SN1 >> Carbenium Ion
Formation >> Triazenes OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium
Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion
formation OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >>
Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Secondary aromatic amine OR SN1 >> Nitrenium Ion
formation >> Tertiary aromatic amine OR SN1 >> Nitrenium Ion formation
>> Unsaturated heterocyclic nitro OR SN2 OR SN2 >> Direct Acting
Epoxides and related OR SN2 >> Direct Acting Epoxides and related >>
Epoxides OR SN2 >> Episulfonium Ion Formation OR SN2 >> Episulfonium Ion
Formation >> Mustards OR SN2 >> Nitrosation-SN2 OR SN2 >>
Nitrosation-SN2 >> Nitroso-SN2 OR SN2 >> SN2 at a Nitrogen atom OR SN2
>> SN2 at a Nitrogen atom >> N-acyloxy-N-alkoxyamides OR SN2 >> SN2 at
an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic
halides by DNA binding by OECD
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 Non binder, impaired OH or NH2
group OR Non binder, without OH or NH2 group OR Strong binder, OH group
by Estrogen Receptor Binding
Domain
logical expression index: "h"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 590
Da
Domain
logical expression index: "i"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 854
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 and data from read across chemicals has been reviewed to determine the mutagenic nature of Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5- sulphobenzoato(5-)]cupra. The studies are as mentioned below:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5- sulphobenzoato(5-)]cupra. 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. Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5- sulphobenzoato(5-)]cupra 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.
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo] benzyl]azo]-5- sulphobenzoato(5-)]cupra . The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 without S9 metabolic activation system. Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo] -5-sulphobenzoato(5-)]cupra was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the 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 above predicted data for the target chemical is further supported by the data from read across chemical:
Milvy and Kay ( Journal of Toxicology and Environmental Health, 1978) performed gene mutation toxicity study for structrally and functionally similar read across chemical. Gene mutation study was conducted to evaluate the mutagenic nature of Phthalocyanine blue (RA CAS no 147 -14 -8; IUPAC name: 29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32 copper). 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. Consurrent solvent and positive controls were included in the study. Phthalocyanine blue did not induce gene mutation in 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.
Spot test was also conducted by Milvy and Kay (1978) to evaluate the mutagenic nature of read across chemical Phthalocyanine blue (RA CAS no 14 -14 -8; IUPAC name: 29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32 copper). The study was performed using the spot test protocol using Salmonella typhimurium TA98, TA1538 and TA1535 both in the presence and absence of S9 metabolic activation system.The test compound Phthalocyanine blue failed to 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.
The Ames Salmonella/mammalian-microsome assay was performed by Allen and Panfili (Mutation Research, 1986) to evaluate the bacterial mutagenicity of structrally and functionally simlar read across chemical L-TryptophyI-L-methionyI-L-aspartyl-L-phenylalaninamide (TMAP; RA CAS no 1947 -37 -1), a chemical reagent used in peptide synthesis. The study was performed using Salmonella typhimurium strains TA1535, TA1537, TA98, TA100 in the presence and absence of S9 metabolic activation system. Plate incorporation assay was performed and the plates were incubated for 2 days. The plates were observed for a dose dependent increase in the number of revertants/plate. Two replicates per dose level and concurrent positive and solvent controls were used. Each assay was performed at least twice. L-TryptophyI-L-methionyI-L-aspartyl-L-phenylalaninamide (TMAP) did not show any mutagenic activity at concentrations up to 5000 μg/plate in S.typhimurium strains TA1535, TA1537, TA98, TA100 in the presence and absence of S9 metabolic activation system and hence, according to CLP criteria, it can be concluded that L-TryptophyI-L-methionyI-L- aspartyl-L-phenylalaninamide (TMAP) is non genotoxic.
Based on the data available for the target chemical and its read across, Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5- sulphobenzoato(5-)]cupra does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mtant as per the criteria mentioned in CLP regulation.
Justification for classification or non-classification
Based on the data available for the target chemical and its read across, Trisodium [2-[[alpha-[[2-hydroxy-5-sulpho-3-[(2,5,6-trichloro- 4-pyrimidinyl)amino]phenyl]azo]benzyl]azo]-5- sulphobenzoato(5-)]cupra does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mtant as per the criteria mentioned in CLP regulation.
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