Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
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
Endpoint summary
Administrative data
Description of key information
Skin Irritation:
The dermal irritation potential of 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Eye Irritation:
The ocular irritation potential of 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, Isoamyl Phenylacetate can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- 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 v3.3 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- IUPAC name: 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- Molecular formula: C18H21N6.C2H3O2
- Molecular weight: 380.4496 g/mole
- Smiles : 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
- Physical state: liquid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- semiocclusive
- Preparation of test site:
- shaved
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 500 mg
- Duration of treatment / exposure:
- 4 hours
- Observation period:
- 72 hours
- Number of animals:
- 3
- Details on study design:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No signs of irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated to be not irritating to the skin of New Zealand White rabbits.- Executive summary:
The dermal irritation potential of 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode 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 (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and (
not "aa")
)
)
and ("ab"
and "ac" )
)
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 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 >> Arenes AND SN1 AND SN1 >> Iminium Ion
Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >>
Aromatic azo AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic
amine AND SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo
by DNA binding by OECD 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 Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, non cyclic structure OR
Strong binder, OH group OR Very strong binder, OH 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 >> Carbamates OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >>
Ester aminolysis >> Dithiocarbamates OR Nucleophilic addition OR
Nucleophilic addition >> Addition to carbon-hetero double bonds OR
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones OR Radical reactions OR Radical reactions >> Free radical
formation OR Radical reactions >> Free radical formation >>
Hydroperoxides OR Radical reactions >> Free radical formation >> Organic
peroxy compounds 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 >>
Sulfonates 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 by Protein binding by OASIS v1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group C Surface Tension > 62 mN/m
AND (!Undefined)Group CN Lipid Solubility < 0.4 g/kg AND Group All
Melting Point > 200 C AND Group C Melting Point > 55 C AND Group C
Molecular Weight > 350 g/mol AND Group C Vapour Pressure < 0.0001 Pa AND
Group CN Melting Point > 180 C AND Group CN Molecular Weight > 290 g/mol
AND Group CN Vapour Pressure < 0.001 Pa by Skin irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CNHal Lipid
Solubility < 4 g/kg OR (!Undefined)Group CNHal Lipid Solubility < 400
g/kg OR (!Undefined)Group CNS Surface Tension > 62 mN/m OR Group All log
Kow < -3.1 OR Group All log Kow > 9 OR Group C Aqueous Solubility <
0.0001 g/L OR Group CN Aqueous Solubility < 0.0001 g/L OR Group CN
Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group CN log
Kow > 5.5 OR Group CNS Melting Point > 120 C OR Group CNS Melting Point
> 50 C by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Esters including acrylic and
methacrylic esters OR Ketones OR Quaternary organic ammonium compounds
by Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Aliphatic amines (Mucous membrane irritation)
Rank C OR Amineptine (Hepatotoxicity) Alert OR Anilines (Hemolytic
anemia with methemoglobinemia) Rank A OR Anilines (Hepatotoxicity) Rank
C OR Aromatic hydrocarbons (Liver enzyme induction) Rank C OR
Chlorphentermine (Hepatotoxicity) Alert OR Tamoxifen (Hepatotoxicity)
Alert OR Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated
dose (HESS)
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Amidine AND Ammonium
salt AND Aromatic amine AND Aryl AND Azo AND Benzyl AND Carboxylic acid
AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment
by Organic Functional groups
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, tertiary OR
Alkane, branched with tertiary carbon OR Alkene OR Alkoxy OR
AlkoxySilane OR Alkyl arenes OR Alkyl halide OR Allyl by Organic
Functional groups
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Amidine AND Ammonium
salt AND Aromatic amine AND Aryl AND Azo AND Benzyl AND Carboxylic acid
AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment
by Organic Functional groups
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, primary OR
Aliphatic Amine, secondary by Organic Functional groups
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Ammonium salt AND
Aromatic amine AND Aryl AND Azo AND Benzyl AND Overlapping groups AND
Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by
Organic Functional groups (nested)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Carboxamide OR Cycloalkane OR
Dihydropurinedione OR Dihydroxyl group OR Ether OR Formylamino by
Organic Functional groups (nested)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Ammonium salt AND
Aromatic amine AND Aryl AND Azo AND Benzyl AND Overlapping groups AND
Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by
Organic Functional groups (nested)
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Fused saturated heterocycles by
Organic Functional groups (nested)
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Ammonium salt AND
Aromatic amine AND Aryl AND Azo AND Benzyl AND Overlapping groups AND
Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by
Organic Functional groups (nested)
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Guanidine OR Hydantoin OR
Imidazolidine by Organic Functional groups (nested)
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Ammonium salt AND
Aromatic amine AND Aryl AND Azo AND Benzyl AND Overlapping groups AND
Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by
Organic Functional groups (nested)
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Morpholine by Organic Functional
groups (nested)
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Acetoxy AND Ammonium salt AND
Aromatic amine AND Aryl AND Azo AND Benzyl AND Overlapping groups AND
Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by
Organic Functional groups (nested)
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Lactams by Organic Functional
groups (nested)
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.0685
Domain
logical expression index: "ac"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.57
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vivo
- 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 v 3.3 and tje QMRF report hase been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
Prediction was done using OECD QSAR toolbox v3.3- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- IUPAC name: 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- Molecular formula: C18H21N6.C2H3O2
- Molecular weight: 380.4496 g/mole
- Smiles : 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
- Physical state: liquid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 0.1ml
- Duration of treatment / exposure:
- single exposure
- Observation period (in vivo):
- 21 days
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- no data available
- Details on study design:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 21 d
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No signs of irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated to be not irritating to the eyes of New Zealand White rabbits.- Executive summary:
The ocular irritation potential of 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, Isoamyl Phenylacetate can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 8 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((((("a"
or "b" )
and "c" )
and ("d"
and (
not "e")
)
)
and "f" )
and ("g"
and (
not "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 (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and "z" )
)
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 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 >> Arenes AND SN1 AND SN1 >> Iminium Ion
Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >>
Aromatic azo AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic
amine AND SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo
by DNA binding by OECD 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 Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, non cyclic structure OR
Strong binder, OH group OR Very strong binder, OH group OR Weak binder,
OH group by Estrogen Receptor Binding
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Aliphatic amines (Mucous membrane irritation)
Rank C OR Allyl esters (Hepatotoxicity) Rank A OR Amineptine
(Hepatotoxicity) Alert OR Anilines (Hemolytic anemia with
methemoglobinemia) Rank A OR Anilines (Hepatotoxicity) Rank C OR
Aromatic hydrocarbons (Liver enzyme induction) Rank C OR
Chlorphentermine (Hepatotoxicity) Alert OR Tamoxifen (Hepatotoxicity)
Alert OR Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated
dose (HESS)
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for skin sensitization by OASIS v1.3
Domain
logical expression index: "j"
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 >> Carbamates OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >>
Ester aminolysis >> Dithiocarbamates OR Nucleophilic addition OR
Nucleophilic addition >> Addition to carbon-hetero double bonds OR
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones OR Radical reactions OR Radical reactions >> Free radical
formation OR Radical reactions >> Free radical formation >>
Hydroperoxides OR SN2 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 by Protein binding alerts for skin sensitization by
OASIS v1.3
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Aromatic Amine Type Compounds by
Oncologic Primary Classification
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Aldehyde Type Compounds by
Oncologic Primary Classification
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as H-acceptor-path3-H-acceptor by
in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aliphatic N-nitro group OR
alpha,beta-unsaturated carbonyls OR Hydrazine OR N-methylol derivatives
OR No alert found OR Polycyclic Aromatic Hydrocarbons by in vivo
mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as ARA inhibitors, Candesartan-like
chemicals (5c-3) OR ARA inhibitors, Candesartan-like chemicals (5c-3) >>
Candesartan-like ARA inhibitors OR Barbital and ETU, PLTU-like
derivatives (17a) OR Known precedent reproductive and developmental
toxic potential OR Purine and pyrimidine-like derivatives (7b) OR
Toluene and small alkyl toluene derivatives (8a) by DART scheme v.1.0
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Aromatic-CH2 AND Aromatic-H AND
Azo group [-N=N-] AND Benzene AND -CH - [cyclic] AND Methyl [-CH3]
AND Quaternary amine AND Tertiary amine AND Unsubstituted phenyl group
(C6H5-) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as -C=CH [alkenyl hydrogen] by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Aromatic-CH2 AND Aromatic-H AND
Azo group [-N=N-] AND Benzene AND -CH - [cyclic] AND Methyl [-CH3]
AND Quaternary amine AND Tertiary amine AND Unsubstituted phenyl group
(C6H5-) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Carbon with 4 single bonds & no
hydrogens by Bioaccumulation - metabolism alerts
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Aromatic-CH2 AND Aromatic-H AND
Azo group [-N=N-] AND Benzene AND -CH - [cyclic] AND Methyl [-CH3]
AND Quaternary amine AND Tertiary amine AND Unsubstituted phenyl group
(C6H5-) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Ester [-C(=O)-O-C] by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Aromatic-CH2 AND Aromatic-H AND
Azo group [-N=N-] AND Benzene AND -CH - [cyclic] AND Methyl [-CH3]
AND Quaternary amine AND Tertiary amine AND Unsubstituted phenyl group
(C6H5-) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as -CH2- [linear] by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.874
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.17
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
Several studies have been investigated to assess the dermal irritation potential of 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate. These studies include in vivo as well as predicted results for the target and its closely related substances, 2-[[4-(Di-methyl amino)phenyl] azo]-1,3-dimethyl-1H-imidazolium chloride[CAS: 77061 -58-6] and 1,3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione[CAS: 58-08-2].The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox v3.3 with log kow as the primary descriptor, the dermal irritation potential was estimated for1,4-dimethyl-5-[[4 -[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate. 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated to be not irritating to the skin of New Zealand White rabbits.
This is supported by the experimental study summarized in Opinion of the SCCNFP on Basic red 51 during the 25th plenary meeting 2003; for the closely related substance, 2-[[4 -(Di-methyl amino)phenyl] azo]-1,3-dimethyl-1H-imidazolium chloride[CAS: 77061-58-6]. 50 % (w/w) aqueous solution was applied on the skin of 2 male and 1 female Vienna White rabbits in semi-occlusive conditions for 4 hrs. The application patches were removed, and the application sites were washed with water and Lutrol/water (1/1). The skin was scored at 30-60 minutes after removal of the patches and at 24, 48, and 72 h.
The above studies are also supported by the result summarized in Hazardous Substances Data Bank (HSDB) For the CAS: 58-08-2, U.S National Library of Medicine, last updated 2014; for the closely related read across substance, 1,3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione[CAS:58-08-2].The study was performed as per OECD 404 Guidelines.
50 % (w/w) aqueous solution was applied on the skin of 2 male and 1 female Vienna White rabbits in semi-occlusive conditions for 4 hrs. The application patches were removed, and the application sites were washed with water and Lutrol/water (1/1). The skin was scored at 30-60 minutes after removal of the patches and at 24, 48, and 72 h.
No signs of irritation were observed. The overall irritation index for each animal after 72hours was 0. Hence, 1,3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione[caffeine] was considered to be not irritating to skin.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate. was not irritating to skin.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified.”
Eye Irritation:
Several studies have been investigated to assess the ocular irritation potential of 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate. These studies include in vivo as well as predicted results for the target and its closely related substances, Benzyldimethylamine [CAS: 103-83-3] and 1,3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6 -dione[CAS: 58-08-2].The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox v3.3 with log kow as the primary descriptor, the ocular irritation potential was estimated for1,4-dimethyl-5-[[4 -[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate. 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate was estimated to be not irritating to the eyes of New Zealand White rabbits.
This result is supported by the experimental study summarized in GESTIS - Substance Database (Information system on hazardous substances of the Berufsgenossenschaften), 2017 for the closely related substance,Benzyldimethylamine [CAS: 103-83-3]. Five μl of the test chemical was instilled in the conjunctival sac of the rabbits (number not mentioned) for 24 hours. The animals were observed for signs of irritation till 7 days.
Inflammation of the conjunctiva and the iris in rabbit eyes after an exposure period of 24 hours, accompanied by a severe damage of large areas of the cornea was observed in the test animals. These effects were completely reversible in 7 days.
Since the effects were fully reversible, benzyldimethylamine can be considered to be not irritating to eyes.
These results are further supported by the experimental study summarized in Hazardous Substances Data Bank (HSDB) For the CAS: 58-08-2, U.S National Library of Medicine, last updated 2014; for the closely related read across substance, 1,3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione[CAS:58-08-2]. The study was performed according to OECD 405 Guidelines. 0.1 ml (bulk volume; ca. 56 mg) undiluted test chemical was instilled into the right conjunctival sac of2 male and 1 female Vienna White rabbits. The treated eyes remained unwashed throughout the study. The eyes were scored at 1, 24, 48, and 72 hours and at 8 days post-instillation. Slight corneal opacity was observed in all 3 rabbits at 24h and in 1 rabbit at day 8. Slight to well-defined conjunctival redness was present in all 3 rabbits at 24h (grad 2) and in 1 rabbit at day 8; slight to moderate conjunctival swelling was observed in 1 rabbits at up to 48 hours. No iritis was observed.
The mean irritation scores were 0.9 (corneal opacity), 0.0 (iritis), 1.6 (conjunctival erythema), and 0.6 (conjunctival edema).
Based on the observations and scores, Caffeine was considered to be not irritating to rabbit eyes.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate. was not irritating to eyes.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified.”
Justification for classification or non-classification
Available data for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate indicates that it is not likely to cause any irritation to skin and eyes.
Hence, 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate can be classified under the category “Not Classified” as per CLP regulation.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.