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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
Description of key information
Skin sensitization :
The skin sensitization potential of 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloridewa s estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride was estimated to be not sensitizing to the skin of guinea pigs.
Based on the estimated results, 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride can be considered to be not sensitizing to skin and can be classified under the category “Not Classified” as per CLP regulation.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Remarks:
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- Data is predicted using OECD QSAR toolbox version 3.3 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction was done by using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- 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
- 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+; - Species:
- guinea pig
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals and environmental conditions:
- No data available
- Route:
- other: Not specified
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- No data available
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- other: Not specified
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- No data available
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- No data available
- Details on study design:
- No data available
- Challenge controls:
- No data available
- Positive control substance(s):
- not specified
- Reading:
- 1st reading
- Group:
- test chemical
- Dose level:
- No data available
- No. with + reactions:
- 0
- Clinical observations:
- No data available
- Remarks on result:
- no indication of skin sensitisation
- Cellular proliferation data / Observations:
- no indication of skin reaction estimated
- Interpretation of results:
- other: Not sensitizing
- Executive summary:
The skin sensitization potential of 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloridewa s estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride was estimated to be not sensitizing to the skin of guinea pigs.
Based on the estimated results, 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride can be considered to be not sensitizing to skin and can be classified under the category “Not Classified” as per CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 11 nearest
neighbours
Domain logical expression:Result: In Domain
((((((((((((("a"
or "b" )
and "c" )
and "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and "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 "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 ONLY
Domain
logical expression index: "d"
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: "e"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "f"
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 Acylation >> Direct Acylation
Involving a Leaving group >> Azlactone OR Acylation >> Ring Opening
Acylation OR Acylation >> Ring Opening Acylation >> alpha-Lactams OR
Michael addition OR Michael addition >> Polarised Alkenes OR Michael
addition >> Polarised Alkenes >> Polarised alkene - cyano OR Michael
addition >> Polarised Alkenes >> Polarised alkene - esters OR SN2 OR SN2
>> SN2 reaction at a sulphur atom OR SN2 >> SN2 reaction at a sulphur
atom >> Disulfides OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >>
SN2 reaction at sp3 carbon atom >> Alkyl diazo OR SN2 >> SN2 reaction at
sp3 carbon atom >> Allyl acetates and related chemicals OR SN2 >> SN2
reaction at sp3 carbon atom >> alpha-Halobenzyls (and related cyano,
sulfate and sulphonate subs. chem.) OR SN2 >> SN2 reaction at sp3 carbon
atom >> alpha-Halocarbonyls by Protein binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4
g/kg AND Group All Melting Point > 200 C 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: "h"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All log Kow <
-3.1 OR (!Undefined)Group All log Kow > 9 OR (!Undefined)Group All
Melting Point > 200 C OR (!Undefined)Group C Surface Tension > 62 mN/m
OR (!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 C
Melting Point > 55 C OR Group C Molecular Weight > 350 g/mol OR Group C
Vapour Pressure < 0.0001 Pa 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 CN Molecular Weight > 540 g/mol OR Group
CNHal Aqueous Solubility < 0.001 g/L OR Group CNHal Aqueous Solubility <
0.1 g/L OR Group CNHal log Kow > 3.8 OR Group CNHal Molecular Weight >
370 g/mol OR Group CNHal Molecular Weight > 380 g/mol OR Group CNS log
Kow < 0.5 OR Group CNS Melting Point > 120 C OR Group CNS Melting Point
> 50 C OR Group CNS Molecular Weight > 620 g/mol by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "i"
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: "j"
Referential
boundary: The
target chemical should be classified as Alkylalkanol-amines OR Aromatic
amines OR Ketones OR Phenols OR Quaternary organic ammonium compounds OR
Tertiary aliphatic amine by Skin irritation/corrosion Inclusion rules by
BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Metalloids OR
Transition Metals by Groups of elements
Domain
logical expression index: "n"
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: "o"
Referential
boundary: The
target chemical should be classified as Group 16 - Oxygen O OR Group 16
- Sulfur S OR Group 17 - Halogens F by Chemical elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Amidine AND Ammonium salt AND
Aromatic amine AND Aryl AND Azo AND Benzyl 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 by
Organic Functional groups
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Amidine AND Ammonium salt AND
Aromatic amine AND Aryl AND Azo AND Benzyl AND Unsaturated heterocyclic
amine AND Unsaturated heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Imidazole by Organic Functional
groups
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Amidine AND Ammonium salt AND
Aromatic amine AND Aryl AND Azo AND Benzyl AND Unsaturated heterocyclic
amine AND Unsaturated heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Saturated heterocyclic amine by
Organic Functional groups
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.18
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.47
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization:
In different studies, 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with human data for target chemical and its structurally similar read across substance 2-[[4-(Di-methyl amino)phenyl] azo]-1,3-dimethyl-1H-imidazolium chloride (77061-58-6) and closely related read across substance 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetra aceto nitrile (5766-67-6) . The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
The skin sensitization potential of 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloridewa s estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride was estimated to be not sensitizing to the skin of guinea pigs.
Based on the estimated results, 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride can be considered to be not sensitizing to skin and can be classified under the category “Not Classified” as per CLP regulation.
The above estimated result is supported by experimental data summarized in Opinion of the SCCNFP on Basic red 51 during the 25th plenary meeting 2003 for the 2-[[4-(Di-methyl amino)phenyl] azo]-1,3-dimethyl-1H-imidazolium chloride (77061-58-6).
2-[[4-(Di-methyl amino)phenyl] azo]-1,3-dimethyl-1H-imidazolium chloride was used as a test material to evaluated its skin sensitization potential by Magnusson and Kligman Guinea pig maximisation test The test was performed according to OECD guideline 406.
The test material was subjected to the guinea pig by intadermal and topical induction . In intradermal induction 5% aqueous solution with and without Freund’s Complete Adjuvant was subjected to test animal whereas, in topical induction ,50% preparation of test material underocclusion for 48 hours. Controls received vehicle only.
After 14 days of induction challenge dode was introduced on the guinea pigs by exposing 25% aqueous dilution of the test substance for 24 hours under occlusion. Animals were observed after 24 and 48 hrs
None of the animals of the control or test group were observed with skin reactions after challenge with a non-irritating preparation of 25% of the test material . Hence,2-[[4-(Di-methyl amino)phenyl] azo]-1,3-dimethyl-1H-imidazolium chloride was considered to be not sensitizing to guinea pig skin.
The above experimental result was supported by experimental study summarized in Robust Summaries & Test Plans of 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetra aceto nitrile , US Environmental Protection Agency 2002 for the closely related read across substance 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetra aceto nitrile (5766-67-6).
2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetra aceto nitrile was used as test material to evaluate its skin sensitization potential. The study was conducted as per OECD 406 ( skin sensitization)
2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetra aceto nitrile was applied dermally on the skin of Dunkin Hartley Guinea Pig in the concentration 0.1 in day 1 and 50% on day 8 of induction.
On day 21 challenge treatment was subjected dermally with the concentration 50% for 24 hrs.There was no irritation seen 24 or 48 hours after challenge applicationHence,2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetra aceto nitrile was not considered to be skin sensitizing.
Based on the available data for the target and read across substances and applying the weight of evidence approach, 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride can be considered to be not sensitizing to skin.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified.”
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Based on the available data for the target and read across substances and applying the weight of evidence approach, 5-[[p-(benzylmethylamino)phenyl]azo]-1,4-dimethyl-1H-1,2,4-triazolium chloride can be considered to be not sensitizing to skin.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified.”
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