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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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:
- The supporting QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- The prediction was done by using OECD QSAR tool box v3.3
- GLP compliance:
- not specified
- 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
- Molecular 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+; - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 154.304 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: not classified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The EC50 value was estimated to be 154.304 mg/L when test chemical 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride was exposed to daphnia magna for 48 hrs
- 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, toxicity on daphnia magna predicted for test chemical 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride (CAS no.29508-47-2). The EC50 value was estimated to be 154.304 mg/L when test chemical5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride was exposed to daphnia magna for 48 hrs. On the basis of EC 50 value it is concluded that this test chemical in non toxic to aquatic invertebrates and considered as not classified as per CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 5 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 "n" )
and ("o"
and "p" )
)
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 No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "e"
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)Acetates OR Acylation >> Direct
acylation involving a leaving group >> Azlactones and unsaturated
lactone derivatives OR Acylation >> Direct acylation involving a
leaving group >> Carbamates OR Acylation >> Direct acylation involving
a leaving group >> N-Acylated heteroaromatic amines OR Acylation >>
Direct acylation involving a leaving group >> N-Acylsulfonamides 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 Ionic interaction OR Ionic interaction >> Substituted
guanidines OR Ionic interaction >> Substituted guanidines >> Guanidines
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 >> Quinone type chemicals OR Michael Addition >>
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 >> Ketones 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 >>
Pyrazolones and Pyrazolidinones derivatives OR Schiff base formation >>
Pyrazolones and Pyrazolidinones derivatives >> Pyrazolones and
Pyrazolidinones OR Schiff base formation >> Schiff base formation with
carbonyl compounds OR Schiff base formation >> Schiff base formation
with carbonyl compounds >> Aldehydes OR SN2 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 >> 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: "f"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
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 >> Acetates OR Michael addition OR Michael
addition >> Quinones and Quinone-type Chemicals OR Michael addition >>
Quinones and Quinone-type Chemicals >> Pyranones (and related nitrogen
chemicals) OR SN2 OR SN2 >> SN2 reaction at a sp2 carbon atom OR SN2 >>
SN2 reaction at a sp2 carbon atom >> Polarised alkenes with a halogen
leaving group OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2
reaction at sp3 carbon atom >> Allyl acetates and related chemicals by
Protein binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Phenol Amines OR Phenols OR
Pyrazoles/Pyrroles OR Substituted Ureas OR Triazines, Aromatic OR
Triazoles (Non-Fused) OR Vinyl/Allyl Ethers by Aquatic toxicity
classification by ECOSAR
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"
Similarity
boundary:Target:
CN{+}1(.Cl{-})C(N=Nc2ccc(N(C)Cc3ccccc3)cc2)N(C)C=N1
Threshold=30%,
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 log Kow which is >= 0.559
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.08
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, toxicity on daphnia magna predicted for test chemical 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride (CAS no.29508-47-2). The EC50 value was estimated to be 154.304 mg/L when test chemical5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride was exposed to daphnia magna for 48 hrs. On the basis of EC 50 value it is concluded that this test chemical in non toxic to aquatic invertebrates and considered as not classified as per CLP regulation.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 154.304 mg/L
Additional information
Following studies include the predicted data study for the target chemical and experimental studies for read across chemicals with log Kow as primary descriptor to conclude the toxicity extent of 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride (CAS no.29508-47-2)towards aquatic invertebrate are summarized as follows:
First weight of study was based on the prediction done by using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on daphnia magna predicted for test chemical 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride (CAS no. 29508-47-2). The EC50 value was estimated to be 154.304 mg/L when test chemical 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride was exposed to daphnia magna for 48 hrs.
Another weight of evidence study was experimental study done from Environment International vol. 33 (2007) pg 370–375 in this study short term toxicity to daphnia magna was determined by using test guideline as mentioned in USEPA 2002. The culture water used in test was moderately hard water and daphnia magna were kept in 6L glass jar, fed daily on YTC and photoperiod applied during test was 16L:8D . Temperature during the test was maintained at 20 oC. The EC50 value of read across chemical (Z)-2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine was determined to be 379.7 in 48 hrs and 271.3 in 96 hrs in daphnia magna. On the basis of these EC 50 values it is concluded that this read across chemical is non toxic to aquatic invertebrate and can be considered in not classified category as per the CLP regulation.
Last weight of evidence stud was done from Ecotox database (2017) in this study the Short term toxicity to aquatic invertebrate Daphnia Magna was determined by exposing it to read across chemical (E)-1-(6-Chloro-3-pyridinylmethyl)-N-nitroimidazolidin-2- ylideneamine (CAS no. 138261-41-3). ET 50 value was determined to be 158 mg/L at 20 oC. Since ET 50 value is greater than 100 mg/L read across chemical (E)-1-(6-Chloro-3-pyridinylmethyl)-N-nitroimidazolidin-2- ylideneamine is considered as not classified according to CLP classification criteria.
Thus based on the effect concentrations which is in the range 154.304 – 271.3 mg/L give the conclusion that test substance 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride (CAS no.29508-47-2) was likely to be toxic to aquatic invertebrate at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be “not Classified” as per the CLP classification criteria.
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