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EC number: 290-920-0 | CAS number: 90294-36-3
- 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 Chromate(2-), [4-[4-[(5-chloro-2-hydroxyphenyl)azo]-4,5-dihydro-3-methyl-5-oxo- 1H-pyrazol-1-yl] benzenesulfonato(3-)] [4-[(5-chloro-2-hydroxyphenyl)azo]- 2,4- dihydro-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)]-, sodium. 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. Chromate(2-), [4-[4-[(5-chloro-2- hydroxyphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonato(3-)] [4-[(5-chloro-2- hydroxyphenyl)azo]-2,4-dihydro-5-methyl-2-phenyl-3H- pyrazol-3-onato(2-)]-, sodium 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 be 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 (IUPAC name): Chromate(2-), [4-[4-[(5-chloro-2-hydroxyphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonato(3-)][4-[(5-chloro-2-hydroxyphenyl)azo]-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)]-, sodium
- 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:
- Chromate(2-), [4-[4-[(5-chloro-2- hydroxyphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonato(3-)] [4-[(5-chloro-2-hydroxyphenyl)azo]-2,4-dihydro-5-methyl-2-phenyl-3H- pyrazol-3-onato(2-)]-, sodium 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 Chromate(2-), [4-[4-[(5-chloro-2-hydroxyphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl] benzenesulfonato(3-)] [4-[(5-chloro-2-hydroxyphenyl)azo]- 2,4- dihydro-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)]-, sodium. 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. Chromate(2-), [4-[4-[(5-chloro-2- hydroxyphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonato(3-)] [4-[(5-chloro-2-hydroxyphenyl)azo]-2,4-dihydro-5-methyl-2-phenyl-3H- pyrazol-3-onato(2-)]-, sodium 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 be 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 7 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 ("o"
and "p" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anion by Substance Type
Domain
logical expression index: "b"
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 >> Unsaturated heterocyclic azo by DNA binding
by OECD ONLY
Domain
logical expression index: "c"
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: "d"
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 by Protein binding by OECD ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Flavonoids OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes OR AN2 >> Carbamoylation
after isocyanate formation OR AN2 >> Carbamoylation after isocyanate
formation >> N-Hydroxylamines OR AN2 >> Michael-type addition on alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on
alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered
Lactones OR AN2 >> Nucleophilic addition reaction with
cycloisomerization OR AN2 >> Nucleophilic addition reaction with
cycloisomerization >> Hydrazine Derivatives OR AN2 >> Schiff base
formation OR AN2 >> Schiff base formation >> Dicarbonyl compounds OR AN2
>> Schiff base formation >> Halofuranones OR AN2 >> Schiff base
formation >> Specific 5-Substituted Uracil Derivatives OR AN2 >> Schiff
base formation by aldehyde formed after metabolic activation OR AN2 >>
Schiff base formation by aldehyde formed after metabolic activation >>
Geminal Polyhaloalkane Derivatives OR AN2 >> Shiff base formation after
aldehyde release OR AN2 >> Shiff base formation after aldehyde release
>> Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes
OR AN2 >> Shiff base formation for aldehydes >> Haloalkane Derivatives
with Labile Halogen OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Acridone, Thioxanthone, Xanthone and Phenazine
Derivatives OR Non-covalent interaction >> DNA intercalation >>
Aminoacridine DNA Intercalators OR Non-covalent interaction >> DNA
intercalation >> Coumarins OR Non-covalent interaction >> DNA
intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine
Side Chain OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Nitroaromatics OR Non-covalent interaction >> DNA
intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent
interaction >> DNA intercalation >> Organic Azides OR Non-covalent
interaction >> DNA intercalation >> Polycyclic Aromatic Hydrocarbon and
Naphthalenediimide Derivatives OR Non-covalent interaction >> DNA
intercalation >> Quinolone Derivatives OR Non-covalent interaction >>
DNA intercalation >> Quinones and Trihydroxybenzenes OR Non-covalent
interaction >> DNA intercalation >> Specific 5-Substituted Uracil
Derivatives OR Non-specific OR Non-specific >> Incorporation into
DNA/RNA, due to structural analogy with nucleoside bases OR
Non-specific >> Incorporation into DNA/RNA, due to structural analogy
with nucleoside bases >> Specific Imine and Thione Derivatives OR
Radical OR Radical >> Generation of ROS by glutathione depletion
(indirect) OR Radical >> Generation of ROS by glutathione depletion
(indirect) >> Haloalkanes Containing Heteroatom OR Radical >> Radical
attack after one-electron reduction of diazonium cation OR Radical >>
Radical attack after one-electron reduction of diazonium cation >>
Arenediazonium Salts OR Radical >> Radical mechanism by ROS formation OR
Radical >> Radical mechanism by ROS formation (indirect) or direct
radical attack on DNA OR Radical >> Radical mechanism by ROS formation
(indirect) or direct radical attack on DNA >> Organic Peroxy Compounds
OR Radical >> Radical mechanism by ROS formation >> Five-Membered
Aromatic Nitroheterocycles OR Radical >> Radical mechanism by ROS
formation >> Organic Azides OR Radical >> Radical mechanism via ROS
formation (indirect) OR Radical >> Radical mechanism via ROS formation
(indirect) >> Acridone, Thioxanthone, Xanthone and Phenazine Derivatives
OR Radical >> Radical mechanism via ROS formation (indirect) >>
C-Nitroso Compounds OR Radical >> Radical mechanism via ROS formation
(indirect) >> Conjugated Nitro Compounds OR Radical >> Radical mechanism
via ROS formation (indirect) >> Coumarins OR Radical >> Radical
mechanism via ROS formation (indirect) >> Flavonoids OR Radical >>
Radical mechanism via ROS formation (indirect) >> Fused-Ring
Nitroaromatics OR Radical >> Radical mechanism via ROS formation
(indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >> Radical
mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> Hydrazine Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> N-Hydroxylamines OR Radical >> Radical mechanism
via ROS formation (indirect) >> Nitro Azoarenes OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes
with Other Active Groups OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitrobiphenyls and Bridged Nitrobiphenyls OR
Radical >> Radical mechanism via ROS formation (indirect) >>
Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >>
Radical mechanism via ROS formation (indirect) >> p-Aminobiphenyl
Analogs OR Radical >> Radical mechanism via ROS formation (indirect) >>
p-Substituted Mononitrobenzenes OR Radical >> Radical mechanism via ROS
formation (indirect) >> Quinones and Trihydroxybenzenes OR Radical >>
Radical mechanism via ROS formation (indirect) >> Single-Ring
Substituted Primary Aromatic Amines OR Radical >> Radical mechanism via
ROS formation (indirect) >> Specific Imine and Thione Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >> Thiols OR
Radical >> ROS formation after GSH depletion (indirect) OR Radical >>
ROS formation after GSH depletion (indirect) >> Quinoneimines OR SN1 OR
SN1 >> Alkylation after metabolically formed carbenium ion species OR
SN1 >> Alkylation after metabolically formed carbenium ion species >>
Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR
SN1 >> Alkylation by carbenium ion formed OR SN1 >> Alkylation by
carbenium ion formed >> Diazoalkanes OR SN1 >> Nucleophilic attack after
carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium
ion formation >> N-Nitroso Compounds OR SN1 >> Nucleophilic attack after
carbenium ion formation >> Pyrrolizidine Derivatives OR SN1 >>
Nucleophilic attack after carbenium ion formation >> Specific Acetate
Esters OR SN1 >> Nucleophilic attack after diazonium or carbenium ion
formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion
formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation >> Fused-Ring Primary
Aromatic Amines OR SN1 >> Nucleophilic attack after nitrene formation OR
SN1 >> Nucleophilic attack after nitrene formation >> Organic Azides OR
SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >>
Nucleophilic attack after nitrenium ion formation >> N-Hydroxylamines OR
SN1 >> Nucleophilic attack after nitrenium ion formation >>
p-Aminobiphenyl Analogs OR SN1 >> Nucleophilic attack after nitrenium
ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN1
>> Nucleophilic attack after nitrosonium cation formation OR SN1 >>
Nucleophilic attack after nitrosonium cation formation >> N-Nitroso
Compounds OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Conjugated Nitro Compounds OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitro Azoarenes OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation >> Nitroaniline
Derivatives OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation >> Nitroarenes with Other Active Groups OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitrobiphenyls and Bridged Nitrobiphenyls OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> p-Substituted Mononitrobenzenes
OR SN1 >> Nucleophilic substitution after glutathione-induced nitrenium
ion formation OR SN1 >> Nucleophilic substitution after
glutathione-induced nitrenium ion formation >> C-Nitroso Compounds OR
SN1 >> Nucleophilic substitution on diazonium ion OR SN1 >> Nucleophilic
substitution on diazonium ion >> Specific Imine and Thione Derivatives
OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> N-Hydroxylamines OR
SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Acylation
involving a leaving group OR SN2 >> Acylation involving a leaving group
>> Haloalkane Derivatives with Labile Halogen OR SN2 >> Acylation
involving a leaving group after metabolic activation OR SN2 >> Acylation
involving a leaving group after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Alkylation OR SN2 >> Alkylation >>
Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >>
Alkylation, direct acting epoxides and related OR SN2 >> Alkylation,
direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >>
Alkylation, direct acting epoxides and related after cyclization OR SN2
>> Alkylation, direct acting epoxides and related after cyclization >>
Nitrogen and Sulfur Mustards OR SN2 >> Alkylation, direct acting
epoxides and related after P450-mediated metabolic activation OR SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation >> Polycyclic Aromatic Hydrocarbon and
Naphthalenediimide Derivatives OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom >> Haloalkane Derivatives with Labile
Halogen OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon
atom >> Haloalkanes Containing Heteroatom OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom >> Specific 5-Substituted
Uracil Derivatives OR SN2 >> Alkylation, ring opening SN2 reaction OR
SN2 >> Alkylation, ring opening SN2 reaction >> Four- and Five-Membered
Lactones OR SN2 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Coumarins OR SN2 >> Direct acting epoxides formed after
metabolic activation >> Quinoline Derivatives OR SN2 >> Direct
nucleophilic attack on diazonium cation OR SN2 >> Direct nucleophilic
attack on diazonium cation >> Arenediazonium Salts OR SN2 >> Direct
nucleophilic attack on diazonium cation >> Hydrazine Derivatives OR SN2
>> DNA alkylation OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes OR
SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium
ion formation (enzymatic) OR SN2 >> Internal SN2 reaction with
aziridinium and/or cyclic sulfonium ion formation (enzymatic) >> Vicinal
Dihaloalkanes OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes
Containing Heteroatom OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom >> Halofuranones OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom >> Specific Acetate Esters OR SN2 >> Nucleophilic substitution at
sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >>
Nucleophilic substitution at sp3 carbon atom after thiol (glutathione)
conjugation >> Geminal Polyhaloalkane Derivatives OR SN2 >> SN2 at an
activated carbon atom OR SN2 >> SN2 at an activated carbon atom >>
Quinoline Derivatives OR SN2 >> SN2 attack on activated carbon Csp3 or
Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >>
Nitroarenes with Other Active Groups OR SN2 >> SN2 reaction at
nitrogen-atom bound to a good leaving group OR SN2 >> SN2 reaction at
nitrogen-atom bound to a good leaving group >> N-Acetoxyamines by DNA
binding by OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group OR Non binder, non cyclic structure
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: "i"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Halogens AND
Non-Metals AND Transition Metals by Groups of elements
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Alkaline Earth OR Metals by
Groups of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr AND 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 AND Group 6 - Trans.Metals Cr,Mo,W
by Chemical elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Group 17 - Halogens Br OR Group
17 - Halogens F by Chemical elements
Domain
logical expression index: "m"
Similarity
boundary:Target:
CC1C{-}(N=Nc2cc(Cl)ccc2O{-}.[Cr]{2+}.O{-}c2ccc(Cl)cc2N=NC{-}2C(C)=NN(c3cccc(S(=O)(=O)O{-}.[Na]{+})c3)C2=O)C(=O)N(c2ccccc2)N=1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Similarity
boundary:Target:
CC1C{-}(N=Nc2cc(Cl)ccc2O{-}.[Cr]{2+}.O{-}c2ccc(Cl)cc2N=NC{-}2C(C)=NN(c3cccc(S(=O)(=O)O{-}.[Na]{+})c3)C2=O)C(=O)N(c2ccccc2)N=1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 705
Da
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 843
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 data from read across chemicals have been reviewed to determine the mutagenic nature of. 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 Chromate(2-), [4-[4-[(5-chloro-2-hydroxyphenyl)azo]-4,5-dihydro-3-methyl-5-oxo- 1H-pyrazol-1-yl] benzenesulfonato(3-)] [4-[(5-chloro-2-hydroxyphenyl)azo]- 2,4- dihydro-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)]-, sodium. 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. Chromate(2-), [4-[4-[(5-chloro-2- hydroxyphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonato(3-)] [4-[(5-chloro-2- hydroxyphenyl)azo]-2,4-dihydro-5-methyl-2-phenyl-3H- pyrazol-3-onato(2-)]-, sodium 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 above mentioned predicted data iis further supported by the data from read across chemicals as mentioned below:
In a study by Gregory et al (Journal of Applied Toxicology, 1981), Gene mutation toxicity study was performed for 50 -60% structurally similar read across chemical Acid red 97 (RA CAS no 10169 -02 -5) to evaluate its mutagenic nature. The study was performed as per the standard plate incorporation protocol using Salmonella typhimurium strain TA100 and TA98 both in the presence and absence of S9 metabolic activation system. The plates were incubated for 72 hrs before the evaluation of the revertant colonies could be made. Acid red 97 did notinduce gene mutation in the Salmonella typhimurium strain TA100 and TA98 both 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.
Bacterial gene mutation test was performed by Venturini and Tamaro (Mutation Research, 1979) to evaluate the mutagenic response for the 82% structurally similar read across chemical Xylene light yellow 2G (RA CAS no 6359 -98 -4; IUPAC name: C.I. acid yellow 17). The test was performed using Salmonella typhimurium strains TA1535, 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 1000 µg/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.
Based on the data available for the target chemical and its read across, Chromate(2-), [4-[4-[(5-chloro-2-hydroxyphenyl)azo]-4,5-dihydro-3-methyl-5-oxo- 1H-pyrazol-1-yl] benzenesulfonato(3-)] [4-[(5-chloro-2-hydroxyphenyl)azo]- 2,4- dihydro-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)]-, sodium does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant 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, Chromate(2-), [4-[4-[(5-chloro-2-hydroxyphenyl)azo]-4,5-dihydro-3-methyl-5-oxo- 1H-pyrazol-1-yl] benzenesulfonato(3-)] [4-[(5-chloro-2-hydroxyphenyl)azo]- 2,4- dihydro-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)]-, sodium (CAS 90294 -36 -3) does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant as per the criteria mentioned in CLP regulation.
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