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EC number: 299-257-1 | CAS number: 93858-25-4
- 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
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 4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4-[(3-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino} -2-sulfophenyl) diazen-1-yl] -5-oxo-1-(4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid (93858-25-4). 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. 4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4-[(3-sulfophenyl)imino] -1,2,3,4-tetrahydro- 1,3,5-triazin-2-ylidene]amino} -2-sulfophenyl)diazen-1-yl]-5-oxo-1-(4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid 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 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
- 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 3.3 and the supporting QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: As mention below
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3, 2018
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - Name of test material (IUPAC name):4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4- [(3-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5 -triazin-2-ylidene]amino}-2-sulfophenyl)diazen- 1-yl]-5-oxo-1- (4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid
- Molecular formula: C25H18ClN9O12S3
- Molecular weight: 768.1192 g/mol
- Smiles notation: C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C(=O)O)Cl
- InChl: 1S/C25H18ClN9O12S3/c26-23-29-24(27-12-2-1-3-16(10-12)49(42,43)44)31-25(30-23)28-13-4-9-18(50(45,46)47)17(11-13)32-33-19-20(22(37)38)34-35(21(19)36)14-5-7-15(8-6-14)48(39,40)41/h1-11,19H,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,27,28,29,30,31)/b33-32+
- Substance type: Organic
- Physical state: Solid - 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):
- not specified
- Metabolic activation:
- with and without
- Metabolic activation system:
- S9 metabolic activation
- Test concentrations with justification for top dose:
- not specified
- Vehicle / solvent:
- not specified
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Details on test system and experimental conditions:
- not specified
- Rationale for test conditions:
- not specified
- Evaluation criteria:
- Prediction was done considering a dose dependent increase in the number of revertants/plate.
- Statistics:
- not specified
- 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
- Remarks on result:
- other: No mutagenic effect were observed
- Conclusions:
- 4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4-[(3-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)diazen-1-yl]-5-oxo-1-(4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid (93858-25-4)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 4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4-[(3-sulfophenyl)imino]-1,2,3,4-tetrahydro- 1,3,5-triazin-2-ylidene]amino}- 2-sulfophenyl) diazen-1-yl] -5-oxo-1-(4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid (93858-25-4). 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. 4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4-[(3-sulfophenyl)imino]-1,2,3,4-tetrahydro- 1,3,5-triazin-2-ylidene]amino} -2- sulfophenyl)diazen-1-yl]-5-oxo-1-(4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid 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" or "d" or "e" )
and "f" )
and "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"
and "r" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Substituted Triazines (Acute
toxicity) by US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Acid moiety OR Amides OR
Hydrazines OR Triazines, Aromatic by Aquatic toxicity classification by
ECOSAR ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates OR 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 >> Halo-triazines by Protein binding
by OECD ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Schiff base formation OR Schiff
base formation >> Pyrazolones and Pyrazolidinones derivatives OR Schiff
base formation >> Pyrazolones and Pyrazolidinones derivatives >>
Pyrazolones and Pyrazolidinones OR SNAr OR SNAr >> Nucleophilic
aromatic substitution on activated aryl and heteroaryl compounds OR SNAr
>> Nucleophilic aromatic substitution on activated aryl and heteroaryl
compounds >> Activated aryl and heteroaryl compounds by Protein binding
by OASIS v1.3 ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as SN1 OR SN1 >> Nitrenium Ion
formation OR 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 No alert found by DNA binding by
OASIS v.1.3 ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Metals OR
Transition Metals by Groups of elements
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 16 - Sulfur S AND Group
17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical
elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Group 17 - Halogens Br OR Group
17 - Halogens F OR Group 17 - Halogens I by Chemical elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Imine form - 1,3-H shift by
Tautomers unstable
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Conjugated keto(scy) - 1,5-H
shift by Tautomers unstable
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND Carbonic
acid derivative AND Carboxylic acid derivative AND Halogen derivative
AND Heterocyclic compound AND Sulfonic acid AND Sulfonic acid derivative
by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Sulfone OR Tertiary alcohol by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Aromatic amine AND Aromatic
heterocyclic halide AND Aryl AND Aryl halide AND Azo AND Carboxylic acid
AND Pyrazolone AND Sulfonic acid AND Triazine AND Unsaturated
heterocyclic amine AND Unsaturated heterocyclic fragment by Organic
Functional groups ONLY
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.348
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.62
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Genetic mutation in vitro;
Prediction model based estimation and data from read across chemical have been reviewed to determine the mutagenic nature of 4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4- [(3-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)diazen-1-yl]-5-oxo-1-(4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid (93858-25-4). 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 4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4-[(3-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino} -2-sulfophenyl) diazen-1-yl] -5-oxo-1-(4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid (93858-25-4). 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. 4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4-[(3-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino} -2-sulfophenyl)diazen-1-yl]-5-oxo-1-(4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid 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 predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
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, chromosomal aberration was predicted for 4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4-[(3-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino} -2-sulfophenyl)diazen-1-yl] -5-oxo-1- (4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid (93858-25-4) .The study assumed the use of Chinese hamster ovary (CHO) cell line with and without S9 metabolic activation system for 4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4-[(3-sulfophenyl) imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)diazen-1 -yl]-5-oxo-1-(4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid was predicted to not induce chromosomal aberrations in Chinese hamster ovary (CHO) cell line 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 predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
In a study for structurally and functionally similar read across chemical, Gene mutation toxicity study was performed by S. Venturini and M. Tamaro (Mutation Research,1979) to determine the mutagenic nature of Xylene (6359-98-4); IUPAC Name; Disodium 2,5-dichloro-4-(5-hydroxy-3-methyl-4-(sulphophenylazo)pyrazol-1-yl)benzenesulphonat e .The read across substances is functionally similar to target substance .Therefore, it is acceptable to derive information on mutation from the analogue substance. Bacterial gene mutation test was performed to evaluate the mutagenic response for the test chemical Xylene light yellow 2G (C.I. acid yellow 17). The test was performed using Salmonella typhimurium strainsTA1535, TA100, TA1538, and TA98 in the presence and absence of S9 metabolic activation system using the soft agar overlay method. The test compound was dissolved in DMSO and used at dose levels of 100, 500 or 1000µg/plate. Concurrent positive control chemicals were also included in the study. Xylene light yellow 2G (C.I. acid yellow 17) did not induce reversion of mutation when applied to Salmonella typhimurium strainsTA1535, TA100, TA1538, and TA98 in the presence and absence of S9 metabolic activation system and hence it is not likely to classify as a gene mutant in vitro.
In a study for structurally and functionally similar read across chemical, Gene mutation toxicity study was performed by M. Ishidate et al.( Fd Chem. Toxic., 1984) to determine the mutagenic nature of Tartrazine; IUPAC Name; trisodium 5-hydroxy-1-(4-sulphophenyl)-4-(4-sulphophenylazo) pyrazole-3-carboxylate; trisodium 5-hydroxy-1- (4-sulphophenyl)-4-(4-sulphophenylazo)pyrazole-3-carboxylate (1934-21-0). The read across substances functionally similar to target substance .Therefore, it is acceptable to derive information on mutation from the analogue substance. Gene mutation toxicity study was performed to determine the mutagenic nature of tartrazine. The study was performed using S. typhimurium strains TA92, TA1535, TA100, TA1537, TA94 and TA98 with and without S9 metabolic activation system. The test was performed as per the preincubation assay at six different concentrations with 5.0 mg/plate being the maximum concentration. The chemical was dissolved in distilled water. Preincubation was performed for 20 mins and the exposure duration was for 48 hrs. The result was considered positive if the number of colonies found was twice the number in the control (exposed to the appropriate solvent or untreated). Tartrazine did not induce a doubling of revertant colonies over the control using S. typhimurium strains TA92, TA1535, TA100, TA1537, TA94 and TA98 in the presence and absence of S9 metabolic activation system and hence the chemical is not likely to classify as a gene mutant in vitro.
Based on the data available for the target chemical and its read across substance and applying weight of evidence of4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4- [(3-sulfophenyl)imino] -1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)diazen-1-yl]-5-oxo-1-(4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid (93858-25-4). Hence the test chemical is not likely to classify as a gene mutant in vitro.
Justification for classification or non-classification
Based on the above annotation and CLP criteria for the target chemical 4-[(E)-2-(5-{[(2Z,4E)-6-chloro-4- [(3-sulfophenyl)imino] -1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino} -2-sulfophenyl)diazen-1-yl]-5-oxo-1-(4-sulfophenyl)- 4,5-dihydro -1H-pyrazole-3-carboxylic acid (93858-25-4). Hence the test chemical is not likely to classify as a gene mutant in vitro.
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