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EC number: 281-638-9 | CAS number: 84000-82-8
- 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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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 test material (IUPAC name): 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- Common name: 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- Molecular formula: C18H21N6.C2H3O2
- Molecular weight: 380.4496 g/mol
- Smiles notation: CC(=O)[O-].Cn1cn[n+](c1/N=N/c2ccc(cc2)N(C)Cc3ccccc3)C
- InChl: 1S/C18H21N6.C2H4O2/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;1-2(3)4/h4-12,14H,13H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
- Substance type: Organic - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 191.918 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: other details not available
- Validity criteria fulfilled:
- not specified
- Conclusions:
- EC 50 value of test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated to be 191.91 mg/L when Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) alga was exposed to test chemical for 72 hrs.
- Executive summary:
Toxicity of test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS no. 84000-82-4) was estimated by using OECD QSAR tool box v3.3 with log Kow as primary descriptor and considering the seven closest read across substances. When test chemical was exposed for 72 hrs on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) alga, EC50 value was estimated to be 191.91 mg/L. By considering EC50 value it is concluded that test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is not toxic to aquatic algae and can be considered as not according to CLP classification criteria.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((("a"
or "b" )
and ("c"
and (
not "d")
)
)
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and "i" )
and "j" )
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and "w" )
)
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
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as AN2 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 for aldehydes
OR AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane
Derivatives OR Non-covalent interaction OR Non-covalent interaction >>
DNA intercalation OR Non-covalent interaction >> DNA intercalation >>
DNA Intercalators with Carboxamide Side Chain OR Radical OR Radical >>
Radical mechanism via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane
Derivatives OR SN2 OR SN2 >> Acylation involving a leaving group OR SN2
>> Acylation involving a leaving group >> Geminal Polyhaloalkane
Derivatives 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 >>
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 by
DNA binding by OASIS v.1.3
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as 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, OH group OR Weak binder,
NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides by Protein binding
by OASIS v1.3
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Metalloids by
Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O by Chemical elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Group 16 - Sulfur S by Chemical
elements
Domain
logical expression index: "o"
Similarity
boundary:Target:
CC(=O)O{-}.N{+}1(C)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: "p"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Acid moiety by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Neutral Organics by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Carbonyl Ureas by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.117
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.33
Description of key information
Toxicity of test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS no. 84000-82-4) was estimated by using OECD QSAR tool box v3.3 with log Kow as primary descriptor and considering the seven closest read across substances. When test chemical was exposed for 72 hrs on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) alga, EC50 value was estimated to be 191.91 mg/L. By considering EC50 value it is concluded that test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is not toxic to aquatic algae and can be considered as not according to CLP classification criteria.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 191.91 mg/L
Additional information
Predicted data from different sources have been studied to determine toxicity to aquatic algae of target chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS no. 84000-82-4) and their results are summarized below.
In first study the toxicity of test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS no. 84000-82-4) was estimated by using OECD QSAR tool box v3.3 with log Kow as primary descriptor and considering the seven closest read across substances. When test chemical was exposed for 72 hrs on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) alga, EC50 value was estimated to be 191.91 mg/L.
In another study the short-term toxicity of the test substance 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS no.84000-82-8) to green algae is predicted using Estimation Program Interface (EPI Suite, 2017) ECOSAR version 1.10. On the basis of effects observed in a static freshwater system during a 96 hr exposure, the effect concentration (EC50) for the substance is estimated to be 117.732 mg/L.
By considering both the studies it can be concluded that the test chemical 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate can be considered as non-toxic to green algae at environmentally relevant concentrations and can be considered not-classified as per the CLP classification criteria.
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