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EC number: 249-670-8 | CAS number: 29508-47-2
- 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 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride. 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. 5-[[p-(benzylmethylamino) phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride 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 3.3 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 3.3, 2017
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - Name of the test material: 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride
- IUPAC name: 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride
- Molecular formula: C18H21N6Cl
- Moleclar weight: 356.8589 g/mol
- Substance type: Organic
- Smiles: Cc1cn[n+](n1/N=N/c2ccc(cc2)N(C)Cc3ccccc3)C.[Cl-]
- Inchi: 1S/C18H21N6.ClH/c1-15-13-19-23(3)24(15)21-20-17-9-11-18(12-10-17)22(2)14-16-7-5-4-6-8-16;/h4-13H,14H2,1-3H3;1H/q+1;/p-1/b21-20+; - 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 consdering a dose dependent increase in the number of revertants/plate
- Statistics:
- No data
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Additional information on results:
- No data
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- 5-[[p-(benzylmethylamino) phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride 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 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride. 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. 5-[[p-(benzylmethylamino) phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride 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 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((("a"
or "b") and
"c") and("d"
and(not
"e")) ) and("f"
and(not
"g")) ) and
"h") and("i"
and(not
"j")) ) and("k"
and(not
"l")) ) and("m"
and(not
"n")) ) and("o"
and(not
"p")) ) and("q"
and(not
"r")) ) and
"s") and
"t") and("u"
and "v") )
Domain
logical expression index: "a"
Referential
boundary:The
target chemical should be classified as 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 >> Arenes OR SN1 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 >> Tertiary aromatic
amine OR SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo
by DNA binding by OECD ONLY
Domain
logical expression index: "b"
Referential
boundary:The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "c"
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: "d"
Referential
boundary:The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "e"
Referential
boundary:The
target chemical should be classified as Moderate binder, NH2 group OR
Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR
Non binder, MW>500 OR Non binder, non cyclic structure OR Strong binder,
NH2 group OR Strong binder, OH group OR Weak binder, NH2 group OR Weak
binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "f"
Referential
boundary:The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "g"
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 >> (Thio)Acyl and (thio)carbamoyl halides and
cyanides OR Acylation >> Direct acylation involving a leaving group >>
Azlactones and unsaturated lactone derivatives OR Acylation >> Direct
acylation involving a leaving group >> Carbamates OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >>
Ester aminolysis >> Dithiocarbamates OR Acylation >> Ring opening
acylation OR Acylation >> Ring opening acylation >> beta-Lactams OR
Michael Addition OR Michael Addition >> Michael addition on conjugated
systems with electron withdrawing group OR Michael Addition >> Michael
addition on conjugated systems with electron withdrawing group >>
alpha,beta-Carbonyl compounds with polarized double bonds OR Michael
Addition >> Michael addition on conjugated systems with electron
withdrawing group >> Cyanoalkenes OR Michael Addition >> Michael type
addition on azoxy compounds OR Michael Addition >> Michael type addition
on azoxy compounds >> Azoxy compounds OR Michael Addition >> Quinoide
type compounds OR Michael Addition >> Quinoide type compounds >> Quinone
methide(s)/imines; Quinoide oxime structure; Nitroquinones,
Naphthoquinone(s)/imines OR Nucleophilic addition OR Nucleophilic
addition >> Addition to carbon-hetero double bonds OR Nucleophilic
addition >> Addition to carbon-hetero double bonds >> Ketones OR Schiff
base formation OR Schiff base formation >> Pyrazolones and
Pyrazolidinones derivatives OR Schiff base formation >> Pyrazolones and
Pyrazolidinones derivatives >> Pyrazolones and Pyrazolidinones OR SN1
OR SN1 >> Carbenium ion formation (enzymatic) OR SN1 >> Carbenium ion
formation (enzymatic) >> Carbenium ion OR SN2 OR SN2 >> Interchange
reaction with sulphur containing compounds OR SN2 >> Interchange
reaction with sulphur containing compounds >> Thiols and disulfide
compounds OR SN2 >> Nucleophilic substitution at sp3 carbon atom OR SN2
>> Nucleophilic substitution at sp3 carbon atom >> Alkyl halides OR SN2
>> Nucleophilic substitution at sp3 carbon atom >> alpha-Activated
haloalkanes OR SN2 >> Nucleophilic substitution on benzilyc carbon atom
OR SN2 >> Nucleophilic substitution on benzilyc carbon atom >>
alpha-Activated benzyls OR SN2 >> Nucleophilic substitution on
heteroarene sulfenamides OR SN2 >> Nucleophilic substitution on
heteroarene sulfenamides >> Heteroarene sulfenamides OR SN2 >> SN2
Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon
atom >> Activated alkyl esters and thioesters 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
OR SNVinyl OR SNVinyl >> SNVinyl at a vinylic (sp2) carbon atom OR
SNVinyl >> SNVinyl at a vinylic (sp2) carbon atom >> Vinyl type
compounds with electron withdrawing groups by Protein binding by OASIS
v1.3
Domain
logical expression index: "h"
Referential
boundary:The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "i"
Referential
boundary:The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "j"
Referential
boundary:The
target chemical should be classified as Alkali Earth OR Transition
Metals by Groups of elements
Domain
logical expression index: "k"
Referential
boundary:The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 17 - Halogens Cl AND Group 17 - Halogens
F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "l"
Referential
boundary:The
target chemical should be classified as Group 16 - Oxygen O OR Group 16
- Sulfur S OR Group 17 - Halogens Br OR Group 17 - Halogens F by
Chemical elements
Domain
logical expression index: "m"
Referential
boundary:The
target chemical should be classified as Aromatic Amine Type Compounds by
Oncologic Primary Classification
Domain
logical expression index: "n"
Referential
boundary:The
target chemical should be classified as Aliphatic Azo and Azoxy Type
Compounds OR Arylazo Type Compounds OR Halogenated Aromatic Hydrocarbon
Type Compounds OR Not classified by Oncologic Primary Classification
Domain
logical expression index: "o"
Referential
boundary:The
target chemical should be classified as Amine AND Anion AND Aromatic
compound AND Cation AND Heterocyclic compound AND Tertiary amine AND
Tertiary mixed amine by Organic functional groups, Norbert Haider
(checkmol)
Domain
logical expression index: "p"
Referential
boundary:The
target chemical should be classified as CO2 derivative (general) OR
Primary aliphatic amine OR Primary amine OR Secondary aliphatic amine OR
Secondary amine OR Secondary mixed amine (aryl, alkyl) OR Tertiary
aliphatic amine by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "q"
Referential
boundary:The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "r"
Referential
boundary:The
target chemical should be classified as 4,4'-Diethylaminoethoxyhexestrol
(Hepatotoxicity) Alert OR Anilines (Hemolytic anemia with
methemoglobinemia) Rank A OR Anilines (Hepatotoxicity) Rank C OR
Tamoxifen (Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "s"
Similarity
boundary:Target:
CN{+}1(.Cl{-})C(N=Nc2ccc(N(C)Cc3ccccc3)cc2)N(C)C=N1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "t"
Similarity
boundary:Target:
CN{+}1(.Cl{-})C(N=Nc2ccc(N(C)Cc3ccccc3)cc2)N(C)C=N1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.319
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.76
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
5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride. 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 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride. 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. 5-[[p-(benzylmethylamino) phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride 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.
The predicted data for the target chemical is further supported by the data from read across chemicals as below:
Ames assay was performed by Moriya et al (Mutation Research, 1983) to determine the mutagenic nature of strcturally and functionally simalr read across chemical Benzyladenine (RA CAS no 1214 -39 -7; IUPAC name: 6 -benzyladenine). The study was performed as per the method described by Ames et al. The test chemical was dissolved in either DMSO or water depending on solubility and used up to a dose level of 5000µg/plate using Salmonella typhimrium strains TA 100, TA98, TA1535, TA1537 and TA1538 and E. coli WP2 hcr. Concurrent solvent and positive control chemicals were included in the study.The plates were observed for a dose dependent increase in the number of revertants/plate. Benzyladenine did not induce gene mutation inSalmonella typhimurium TA 100, TA98, TA 1535, TA 1537 and TA 1538 and Escherichia coli WP2 hcr in the presence and absence of S9 metabolic activation system and hence it is not likely to classify as a gene mutant in vitro.
Zeiger et al (Environmental Mutagenesis, 1987) 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 structurally and functionally similar read across chemical Phenbenzamine HCI (antergan; RA CAS no: 2045 -52 -5; IUPAC name: N-Benzyl-N',N'-Dimethyl-N-Phenylethylenediamine Hydrochloride) 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, 1.0, 3.0, 10, 16, 33, 67, 100, 167, 333 or 1000 µg/plate in the preincubation assay of 48 hrs. Concurrent solvent and positive control chemicals were included in the study. Phenbenzamine HCI (antergan) did not induce a reproducible, dose-related increase in his+revertants over the corresponding solventin 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, 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride 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, 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride (CAS no 29508 -47 -2) 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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