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EC number: 268-387-0 | CAS number: 68083-38-5
- 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
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 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic acid. 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-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic 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.
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 test material: m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid
- IUPAC name: 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid
- Molecular formula: C10H11N3O3S
- Molecular weight: 253.281 g/mole
- Smiles: O=S(=O)(O)c1cccc(N2N=C(CC2=N)C)c1
- Inchl: 1S/C10H11N3O3S/c1-7-5-10(11)13(12-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6,11H,5H2,1H3,(H,14,15,16)
- Substance type: Organic - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98 and TA 100
- 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:
- 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:
- 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic 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.
- 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 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic acid. 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-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic 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 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 (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and "m" )
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and "y" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aromatic compound OR
Heterocyclic compound OR Sulfonic acid OR Sulfonic acid derivative by
Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aliphatic
Nitrogen, one aromatic attach [-N] OR Aromatic Carbon [C] OR Azomethine,
aliphatic attach [-N=C] OR Hydrazine [>N-N<] OR Hydroxy, sulfur attach
[-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or
tree olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Suflur
{v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] OR Sulfonate, aromatic attach
[-SO2-O] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Amidine OR Aryl OR Overlapping
groups OR Sulfonic acid OR Unsaturated heterocyclic amine OR Unsaturated
heterocyclic fragment by Organic Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Amidine OR Aryl OR Sulfonic acid
OR Unsaturated heterocyclic amine OR Unsaturated heterocyclic fragment
by Organic Functional groups ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >> Formamides
OR Michael addition 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 of Heterocyclic Ring Systems >>
Thiophenes-Michael addition OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals OR Michael addition >>
P450 Mediated Activation to Quinones and Quinone-type Chemicals >>
3-Methylindole derivatives OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic
hydrocarbons-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated aldehydes OR
Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated ketones OR Michael addition >> Quinones and Quinone-type
Chemicals OR Michael addition >> Quinones and Quinone-type Chemicals >>
Quinones 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 >> Thiazoles OR Schiff base formers
>> Direct Acting Schiff Base Formers OR Schiff base formers >> Direct
Acting Schiff Base Formers >> Alpha-beta-dicarbonyl OR SN1 OR SN1 >>
Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl
benzenes OR SN1 >> Carbenium Ion Formation >> Hydrazine 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 azo OR SN1 >> Nitrenium Ion formation >>
Aromatic N-hydroxylamines OR SN1 >> Nitrenium Ion formation >> Aromatic
nitro OR SN1 >> Nitrenium Ion formation >> Primary (unsaturated)
heterocyclic amine OR SN1 >> Nitrenium Ion formation >> Primary aromatic
amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine OR
SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic nitro OR SN1
>> Nitrosation-SN1 OR SN1 >> Nitrosation-SN1 >> N-Nitroso-SN1 OR SN2 OR
SN2 >> Direct Acting Epoxides and related OR SN2 >> Direct Acting
Epoxides and related >> Aziridines OR SN2 >> Direct Acting Epoxides and
related >> Epoxides OR SN2 >> Direct Acting Epoxides and related >>
Sulfuranes OR SN2 >> Nitrosation-SN2 OR SN2 >> Nitrosation-SN2 >>
Nitroso-SN2 OR SN2 >> P450 Mediated Epoxidation OR SN2 >> P450 Mediated
Epoxidation >> Thiophenes-SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2
>> SN2 at an sp3 Carbon atom >> Sulfonates by DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Acylation involving an activated (glucuronidated) sulfonamide group OR
Acylation >> Acylation involving an activated (glucuronidated)
sulfonamide group >> Arenesulfonamides OR Acylation >> Ester aminolysis
OR Acylation >> Ester aminolysis >> Dithiocarbamates OR AN2 OR AN2 >>
Michael addition to activated double bonds OR AN2 >> Michael addition to
activated double bonds >> alpha,beta-Unsaturated Carbonyls and Related
Compounds OR AN2 >> Michael-type addition to activated double bonds in
vinyl pyridines OR AN2 >> Michael-type addition to activated double
bonds in vinyl pyridines >> Ethenyl Pyridines OR AN2 >> Michael-type
addition to quinoid structures OR AN2 >> Michael-type addition to
quinoid structures >> N-Substituted Aromatic Amines OR AN2 >>
Michael-type addition to quinoid structures >> Quinoneimine OR AN2 >>
Michael-type addition to quinoid structures >> Substituted Anilines OR
AN2 >> Nucleophilic addition at polarized N-functional double bond OR
AN2 >> Nucleophilic addition at polarized N-functional double bond >>
Arenesulfonamides OR AN2 >> Nucleophilic addition to pyridonimine
tautomer of aminopyridoindoles or aminopyridoimidazoles (hypothesized)
OR AN2 >> Nucleophilic addition to pyridonimine tautomer of
aminopyridoindoles or aminopyridoimidazoles (hypothesized) >>
Heterocyclic Aromatic Amines OR AR OR AR >> Radical-type addition to
imino tautomer of aminoacridines OR AR >> Radical-type addition to
imino tautomer of aminoacridines >> Benzoquinoline and Аcridine
derivatives OR Michael addition OR Michael addition >> Michae addition
on quinoide type compounds OR Michael addition >> Michae addition on
quinoide type compounds >> Quinone methide(s)/imines; Quinoide oxime
structure; Nitroquinones, Naphthoquinone(s)/imines OR Michael addition
>> Michael addition on alpha,beta-Unsaturated carbonyl compounds OR
Michael addition >> Michael addition on alpha,beta-Unsaturated carbonyl
compounds >> alpha,beta-Aldehydes OR Michael addition >> Michael
addition on conjugated systems with electron withdrawing group OR
Michael addition >> Michael addition on conjugated systems with electron
withdrawing group >> Conjugated systems with electron withdrawing groups
OR Michael addition >> Michael addition on conjugated systems with
electron withdrawing group >> Cyanoalkenes OR Michael addition >>
Michael addition on conjugated systems with electron withdrawing group
>> Nitroalkenes OR Michael addition >> Michael addition on polarised
Alkenes OR Michael addition >> Michael addition on polarised Alkenes >>
alpha,beta-Unsaturated oximes OR Michael addition >> Michael addition
on polarised Alkenes >> Polarised Alkene - alkenyl pyridines, pyrazines,
pyrimidines or triazines OR Michael addition >> Michael type addition
on quinone type chemicals OR Michael addition >> Michael type addition
on quinone type chemicals >> Pyranones, Pyridones (and related nitrogen
chemicals) OR Nucleophilic addition OR Nucleophilic addition >>
Addition to carbon-hetero double bonds OR Nucleophilic addition >>
Addition to carbon-hetero double bonds >> Azomethyme type compounds OR
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones OR Radical reactions OR Radical reactions >> ROS generation and
direct attack of hydroxyl radical to the C8 position of nucleoside base
OR Radical reactions >> ROS generation and direct attack of hydroxyl
radical to the C8 position of nucleoside base >> Heterocyclic Aromatic
Amines OR Schiff base formation OR Schiff base formation >> Direct
acting Schiff base formers OR Schiff base formation >> Direct acting
Schiff base formers >> 1,2-Dicarbonyls and 1,3-Dicarbonyls OR Schiff
base formation >> Schiff base formation with carbonyl compounds OR
Schiff base formation >> Schiff base formation with carbonyl compounds
>> Aldehydes OR SE reaction (CYP450-activated heterocyclic amines) OR SE
reaction (CYP450-activated heterocyclic amines) >> Direct attack of
arylnitrenium cation to the C8 position of nucleoside base OR SE
reaction (CYP450-activated heterocyclic amines) >> Direct attack of
arylnitrenium cation to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines OR SN1 OR SN1 >> DNA and protein alkylation
via the formation of alkyldiazonium ion OR SN1 >> DNA and protein
alkylation via the formation of alkyldiazonium ion >> N-Nitrosoamine
Derivatives OR SN2 OR SN2 >> DNA and protein alkylation via the
formation of alkyldiazonium ion OR SN2 >> DNA and protein alkylation via
the formation of alkyldiazonium ion >> N-Nitrosoamine Derivatives OR
SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >>
Interchange reaction with sulphur containing compounds >> Thiols and
disulfide compounds OR SN2 >> Ring opening nucleophilic substitution
involving arene oxide derivatives and proteins OR SN2 >> Ring opening
nucleophilic substitution involving arene oxide derivatives and proteins
>> Benzoquinoline and Аcridine derivatives OR SNAr OR SNAr >>
Nucleophilic substitution on activated Csp2-atoms in quinolines OR SNAr
>> Nucleophilic substitution on activated Csp2-atoms in quinolines >>
Benzoquinoline and Аcridine derivatives OR SR reaction
(peroxidase-activated heterocyclic amines) OR SR reaction
(peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base OR SR
reaction (peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines by Protein binding by OASIS v1.4
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Sulfonates
by Protein binding by OECD
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND Group All Melting Point > 200 C AND Group CNS
Melting Point > 200 C AND Group CNS Melting Point > 50 C by Eye
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Aqueous
Solubility < 0.000005 g/L OR (!Undefined)Group All Aqueous Solubility <
0.00002 g/L OR (!Undefined)Group All log Kow < -3.1 OR (!Undefined)Group
All log Kow > 9 OR (!Undefined)Group All Melting Point > 200 C OR
(!Undefined)Group CN Aqueous Solubility < 0.1 g/L OR (!Undefined)Group
CN Lipid Solubility < 0.4 g/kg OR (!Undefined)Group CN log Kow > 4.5 OR
(!Undefined)Group CNHal Lipid Solubility < 400 g/kg OR (N/A) OR
Exclusion rules not met OR Group All Aqueous Solubility < 0.000005 g/L
OR Group All Aqueous Solubility < 0.00002 g/L OR Group All log Kow <
-3.1 OR Group All log Kow > 9 OR Group C Aqueous Solubility < 0.0001 g/L
OR Group C Aqueous Solubility < 0.0005 g/L OR Group C Melting Point > 55
C OR Group C Molecular Weight > 380 g/mol OR Group CN Aqueous Solubility
< 0.1 g/L OR Group CN log Kow > 4.5 OR Group CN Molecular Weight > 290
g/mol OR Group CNS log Kow < -2 OR Group CNS log Kow > 1.5 by Eye
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Amidine AND Aryl AND Sulfonic
acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic
fragment by Organic Functional groups
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Alkane, branched with tertiary
carbon OR Alkene OR Alkyl by Organic Functional groups
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Amidine AND Aryl AND Sulfonic
acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic
fragment by Organic Functional groups
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Tin, organo by Organic
Functional groups
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Amidine AND Aryl AND Sulfonic
acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic
fragment by Organic Functional groups
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as N-Oxide by Organic Functional
groups
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Amidine AND Aryl AND Sulfonic
acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic
fragment by Organic Functional groups
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Naphtalene by Organic Functional
groups
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Amidine AND Aryl AND Sulfonic
acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic
fragment by Organic Functional groups
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Melamine by Organic Functional
groups
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.4
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -1.02
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 have been reviewed to determine the mutagenic nature of
4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic acid. The studies are as summarized 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 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic acid. 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-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic 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 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, chromosomal aberration was predicted for 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic acid. The study assumed the use of Chinese hamster ovary (CHO) cell line with and without S9 metabolic activation system. 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic 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.
Gene mutation toxicity was predicted for 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic acid using the battery approach from Danish QSAR database (2018). The study assumed the use of Salmonella typhimurium bacteria in the Ames test. The end point for gene mutation has been modeled in the Danish QSAR using the three software systems Leadscope, CASE Ultra and SciQSAR. Based on predictions from these three systems, a fourth and overall battery prediction is made. The battery prediction is made using the so called Battery algorithm. With the battery approach it is in many cases possible to reduce “noise” from the individual model estimates and thereby improve accuracy and/or broaden the applicability domain. Gene mutation toxicity study as predicted by Danish QSAR for 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic acid is negative and hence the chemical is predicted to not classify as a gene mutant in vitro.
The predicted data is further supported by data from read across chemical.
Bacterial gene mutation assay was performed by Chung et al (Applied and Environmental Microbiology, 1981) to evaluate the mutagenic nature of 60 -70% struturally and functionally similar read across chemical Pyrazolone T (RA CAS no 118 -47 -8) by the plate incorporation method. The test was performed using Salmonella typhimurium tester strains TA1535, TA1537, TA1538, TA98, and TA100 with and without S9 activation system. After the treatment , the revertant colonies were counted by using a hand-held tally. The test compound was dissolved in DMSO and used at dose levels of 5 to 5000 µg. Pyrazolone T did not induce gene mutation in the Salmonella typhimurium tester strains TA1535, TA1537, TA1538, TA98, and TA100 with and without S9 activation system and hence is negative for gene mutation in vitro.
Zeiger et al (Environmental and Molecular Mutagenesis, 1988) also performed Salmonella/microsome test in the absence of exogenous metabolic activation and in the presence of liver S-9 from Aroclor-induced male Sprague-Dawley rats and Syrian hamsters to evaluate the mutagenic nature of 60 -70% structurally and functionally similar read across chemical 1-Phenyl-3- Methyl-5- Pyrazolone (RA CAS no 89 -25 -8). The test compound was dissolved in DMSO and used at a dosage level of 0, 100, 333, 1000, 3333.0, 6666.0, 10000 µg/plate in the preincubation assay of 48 hrs. Concurrent solvent abd positive control chemicals were also included in the study. 1-Phenyl-3- Methyl-5- Pyrazolone did not induce gene mutation in the S. typhimurium tester strains TA 1535, TA 1537, TA 98 and TA 100 in the presence and absence of S9 metabolic activation system and hence it is negative for gene mutation in vitro.
Based on the data available for the target chemical and its read across, 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic acid does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
Justification for classification or non-classification
Based on the data available for the target chemical and its read across, 4-[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic acid (CAS no 68083 -38 -5) does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro
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