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EC number: 277-097-3 | CAS number: 72928-87-1
- 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(1-),[2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen (72928-87-1). 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(1-),[2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen 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: Chromate(1-), [2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo] -4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen
SMILES:Cc1cc(N(=O)=O)c(O)c(N=NC{-}2(.[Cr]{3+}3.C{-}4(C(C)=NN(c5cccc(S(N)(=O)=O)c5)C4=O)N=Nc4cc(CC(C)(C)C)cc(N(=O)=O)c4O{-}.3)C(C)=NN(c3ccccc3)C2=O)c1
InChI:1S/C21H23N6O6S.C17H14N5O4.Cr/c1-12-18(20(29)26(25-12)14-6-5-7-15(10-14)34(22,32)33)24-23-16-8-13(11-21(2,3)4)9-17(19(16)28)27(30)31;1-10-8-13(16(23)14(9-10)22(25)26)18-19-15-11(2)20-21(17(15)24)12-6-4-3-5-7-12;/h5-10,28H,11H2,1-4H3,(H2,22,32,33);3-9,23H,1-2H3;/q2*-1;+3/p-1/b24-23+;19-18+;
Molecular Formula: C38H35CrN11O10S.H
Molecular Weight: 890.831 g/mole - 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
- 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
- Additional information on results:
- Not specified
- Remarks on result:
- other: No mutagenic effct were observed
- Conclusions:
- Chromate(1-),[2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen (72928-87-1)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(1-),[2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen (72928-87-1). 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(1-),[2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen 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" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and "i" )
and "j" )
and ("k"
and "l" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as m,p - Cresols by OECD HPV
Chemical Categories
Domain
logical expression index: "b"
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 >> Alkyl phenols AND SN1 AND SN1 >> Nitrenium
Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo AND SN1
>> Nitrenium Ion formation >> Aromatic nitro AND SN1 >> Nitrenium Ion
formation >> Unsaturated heterocyclic azo by DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Acylation involving an activated (glucuronidated) sulfonamide group AND
Acylation >> Acylation involving an activated (glucuronidated)
sulfonamide group >> Arenesulfonamides AND AN2 AND AN2 >> Michael
addition to activated double bonds in heterocyclic ring systems AND AN2
>> Michael addition to activated double bonds in heterocyclic ring
systems >> Pyrazolone and Pyrazolidine Derivatives AND AN2 >>
Nucleophilic addition at polarized N-functional double bond AND AN2 >>
Nucleophilic addition at polarized N-functional double bond >>
Arenesulfonamides AND AN2 >> Schiff base formation with carbonyl
compounds (AN2) AND AN2 >> Schiff base formation with carbonyl compounds
(AN2) >> Pyrazolone and Pyrazolidine Derivatives AND Schiff base
formation AND Schiff base formation >> Schiff base on pyrazolones and
pyrazolidinones AND Schiff base formation >> Schiff base on pyrazolones
and pyrazolidinones >> Pyrazolones and Pyrazolidinones by Protein
binding by OASIS v1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Acylation Involving a Leaving group AND Acylation >> Direct
Acylation Involving a Leaving group >> Acetates by Protein binding by
OECD
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 >> Quinone methides 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 >> Michael-type conjugate addition to activated alkene
derivatives OR AN2 >> Michael-type conjugate addition to activated
alkene derivatives >> Alpha-Beta Conjugated Alkene Derivatives with
Geminal Electron-Withdrawing Groups 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 >> 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 >> Organic Azides OR Non-covalent interaction >> DNA
intercalation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide
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 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) >> Fused-Ring Nitroaromatics 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) >> Polynitroarenes 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 OR Radical >> ROS formation after
GSH depletion (indirect) OR Radical >> ROS formation after GSH depletion
(indirect) >> Quinoneimines OR Radical >> ROS formation after GSH
depletion >> Quinone methides 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 >> Carbenium ion formation OR SN1 >> Carbenium ion
formation >> Alpha-Haloethers 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 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 >>
Polynitroarenes 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 SN1 >> SN1
reaction at nitrogen-atom bound to a good leaving group or on nitrenium
ion OR SN1 >> SN1 reaction at nitrogen-atom bound to a good leaving
group or on nitrenium ion >> N-Aryl-N-Acetoxy(Benzoyloxy) Acetamides 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 >> 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 at sp3-carbon atom OR SN2 >> SN2 at
sp3-carbon atom >> Alpha-Haloethers OR SN2 >> SN2 at sulfur atom OR SN2
>> SN2 at sulfur atom >> Sulfonyl Halides 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 OR SN2 >> SN2 reaction at nitrogen-atom bound to a good
leaving group or nitrenium ion OR SN2 >> SN2 reaction at nitrogen-atom
bound to a good leaving group or nitrenium ion >>
N-Aryl-N-Acetoxy(Benzoyloxy) Acetamides 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,
OH group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Similarity
boundary:Target:
Cc1cc(N(=O)=O)c(O)c(N=NC{-}2(.[Cr]{3+}3.C{-}4(C(C)=NN(c5cccc(S(N)(=O)=O)c5)C4=O)N=Nc4cc(CC(C)(C)C)cc(N(=O)=O)c4O{-}.3)C(C)=NN(c3ccccc3)C2=O)c1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "j"
Similarity
boundary:Target:
Cc1cc(N(=O)=O)c(O)c(N=NC{-}2(.[Cr]{3+}3.C{-}4(C(C)=NN(c5cccc(S(N)(=O)=O)c5)C4=O)N=Nc4cc(CC(C)(C)C)cc(N(=O)=O)c4O{-}.3)C(C)=NN(c3ccccc3)C2=O)c1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 9.14
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 14.6
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 Chromate(1-),[2,4-dihydro-4
-[(2-hydroxy- 5-methyl-3 -nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen (72928-87-1).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(1-),[2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen (72928-87-1). 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(1-),[2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen 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 Chromate(1-),[2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen (72928-87-1).The study assumed the use of Chinese hamster ovary (CHO) cell line with and without S9 metabolic activation system for Chromate(1-),[2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen 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 by Milvy and Kay (Journal of Toxicology and Environmental Health, 1978), Gene mutation study was conducted to evaluate the mutagenic nature of structurally and functionally similar read across chemical Diarylide orange (RA CAS no 3520 -72 -7; IUPAC name: C. I. Pigment yellow 13). 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. Diarylide orange did not induce mutation in the Salmonella typhimurium TA98, TA1538 and TA1535 in the presence and absence of S9 metabolic activation system and hence is negative for gene mutation in vitro.
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 was performed to evaluate the mutagenic nature of structurally and functionally similar read across chemical Pigment yellow 12 (diarylanilide yellow) (C.I. 21090; RA CAS no 6358 -85 -6) using S. typhimurium tester strains TA1535, TA1537, TA98 and TA100. The study was performed as per the preincubation assay and the preincubation time was 20 mins and the plates were incubated for 48 hrs. The test compound was dissolved in DMSO and was used at a dosage level of 0, 100, 333, 1000, 3333 or 10000 µg/plate in the preincubation assay of 48 hrs. Concurrent solvent and positive control chemicals were included in the study. Pigment yellow 12 (diarylanilide yellow) (C.I. 21090) did not induce a reproducible, dose-related increase in his+revertants over the corresponding solvent in the S. typhimurium tester strains TA100, TA1537, TA1535 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 substance and applying weight of evidence of Chromate(1-),[2,4-dihydro-4- [(2-hydroxy-5-methyl-3-nitrophenyl)azo ]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen (72928-87-1) 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
Thus based on the above annotation and CLP criteria for the target chemical Chromate(1-),[2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo] -5-methyl-2-phenyl-3H- pyrazol-3-onato(2-) ][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen (72928-87-1) 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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