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EC number: 207-395-0 | CAS number: 467-62-9
- 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
The skin sensitization potential of 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) was estimated using OECD QSAR toolbox version 3.4 with log Pow as the primary descriptor. The substance 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) was estimated to be not sensitizing to the skin of guinea pigs. Based on the estimated result 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) failed to induce skin sanitization effects and hence is considered to be not sensitizing to guinea pigs and can be classified under the category ˋ 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)
- 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 3.4 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- 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 test material (IUPAC name): 4,4',4''-Triaminotrityl alcohol
- Molecular formula: C19H19N3O
- Molecular weight: 305.379 g/mol
- Smiles notation: C(c1ccc(N)cc1)(c1ccc(N)cc1)(c1ccc(N)cc1)O
-InChl: 1S/C19H19N3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H,20-22H2
- Substance type: Organic
- Physical state: Solid - Species:
- guinea pig
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals and environmental conditions:
- not specified
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- No data available
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- No data available
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- 20
- 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
- Total no. in group:
- 20
- Clinical observations:
- No skin sensitization was observed.
- Remarks on result:
- no indication of skin sensitisation
- Cellular proliferation data / Observations:
- No skin sensitization was observed.
- Interpretation of results:
- other: not sensitising
- Conclusions:
- The substance 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) was estimated to be not sensitizing to the skin of guinea pigs. Based on the estimated result 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) failed to induce skin sanitization effects and hence is considered to be not sensitizing to guinea pigs.
- Executive summary:
The skin sensitization potential of 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) was estimated using OECD QSAR toolbox version 3.4 with log Pow as the primary descriptor. The substance 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) was estimated to be not sensitizing to the skin of guinea pigs. Based on the estimated result 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) failed to induce skin sanitization effects and hence is considered to be not sensitizing to guinea pigs and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "c" or "d" or "e" or "f" )
and ("g"
and (
not "h")
)
)
and "i" )
and ("j"
and (
not "k")
)
)
and "l" )
and "m" )
and "n" )
and "o" )
and ("p"
and "q" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) AND
Dianilines by US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic
Amines AND SN1 AND SN1 >> Nucleophilic attack after nitrenium ion
formation AND SN1 >> Nucleophilic attack after nitrenium ion formation
>> Single-Ring Substituted Primary Aromatic Amines by DNA binding by
OASIS v.1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Primary aromatic amine
by DNA binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael-type
addition to quinoid structures AND AN2 >> Michael-type addition to
quinoid structures >> Substituted Anilines by Protein binding by OASIS
v1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Anilines (Unhindered) AND Benzyl
Alcohols by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael-type
addition to quinoid structures AND AN2 >> Michael-type addition to
quinoid structures >> Substituted Anilines by Protein binding by OASIS
v1.4
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Acylation involving an activated (glucuronidated) carboxamide group OR
Acylation >> Acylation involving an activated (glucuronidated)
carboxamide group >> Carboxylic Acid Amides OR Acylation >> Acylation
involving an activated (glucuronidated) sulfonamide group OR Acylation
>> Acylation involving an activated (glucuronidated) sulfonamide group
>> Arenesulfonamides OR Acylation >> Direct acylation involving a
leaving group OR Acylation >> Direct acylation involving a leaving group
>> Carboxylic Acid Amides OR Acylation >> Ester aminolysis OR Acylation
>> Ester aminolysis >> Amides OR AN2 >> Michael addition to activated
double bonds OR AN2 >> Michael addition to activated double bonds >>
alpha,beta-Unsaturated Carbonyls and Related Compounds OR AN2 >>
Michael-type addition to quinoid structures >> Carboxylic Acid Amides
OR AN2 >> Michael-type addition to quinoid structures >> N-Substituted
Aromatic Amines OR AN2 >> Nucleophilic addition at polarized
N-functional double bond OR AN2 >> Nucleophilic addition at polarized
N-functional double bond >> Arenesulfonamides OR No alert found OR SN2
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 by Protein binding by OASIS v1.4
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 No alert found by DNA alerts for
AMES by OASIS v.1.4
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Radical OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Nitroaniline Derivatives OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitrophenols,
Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >> Radical
mechanism via ROS formation (indirect) >> Single-Ring Substituted
Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after
nitrenium ion formation OR SN1 >> Nucleophilic attack after nitrenium
ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids by DNA alerts for AMES by OASIS v.1.4
Domain
logical expression index: "l"
Similarity
boundary:Target:
Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Similarity
boundary:Target:
Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Similarity
boundary:Target:
Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Similarity
boundary:Target:
Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.668
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.47
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization:
Various studieshas been investigated for the test chemical4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9)to observe the potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs for target chemical4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) and its structurally similar read across substancesDapsone(CAS No: 80-08-0) and 2-Chloroaniline(CAS No: 95-51-2).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
The skin sensitization potential of 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor. The substance 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) was estimated to be not sensitizing to the skin of guinea pigs. Based on the estimated result 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) can be considered to be not sensitizing to guinea pigs.
TheNational Technical Reports library (NTRL, 1991) conducted skin sensitization study forstructurally similar read across substance Dapsone(CAS No: 80-08-0) in guinea pigs.In a preliminary dose-range finding study, four animals (two males and two females) were exposed to one concentration (as received) of Dapsone at four skin sites. Based upon the results of the dose-range finding study, the dose chosen for induction was 100 %. Dapsone was dermally applied to twenty guinea pigs (ten males and ten females for a total of three six-hour insult periods at a 100 % concentration. An additional group of ten guinea pigs (five males and five females) was treated with 1-chloro-2,4-dinitrobenzene at 0.3% concentration for a total of three six-hour insult periods. Fourteen days after the last induction period, all animals were challenged at a naive site. A positive response was elicited in the animals receiving the positive control article, 1-chloro-2,4-dinitrobenzene (DNCB). Redness and edema scores in all animals at 24 and 48 h recorded after each treatment and at 24 and 48 h after the challenge. No positive responses were observed in guinea pig receiving dapsone at a 100 % concentration at 24 or 48 hours after the challenge. Dapsone did not cause hypersensitivity in guinea pigs. Hence Dapsone(CAS No: 80-08-0)is not sensitizer to the skin of Guinea pig.
The above results were further supported by theGuinea pig maximisation test reported by the INVENTORY MULTI-TIERED ASSESSMENT AND PRIORITISATION (IMAP) - NICNASA (2017) reportedin 20 guinea pigs (Bor:DHPW) forstructurally similar read across substance2-Chloroaniline(CAS No: 95-51-2) in accordance withOECD TG 406 (Skin sensitisation). During induction, each guinea pigs were intradermally induced with 5 % of 2-chloroaniline in propylene glycol (w/v) followed by topical treatment using occulusive patches with 0.5 mL neat 2-chloroaniline.Challenge phase was conducted with semiocclusive patch with 0.5 mL of neat 2-chloroaniline for 24 hours. Since no sensitization reactions were observed in control or in test group, the chemical 2-Chloroaniline(CAS No: 95-51-2) was considered to be not sensitizing to theskin of guinea pigs.
Thus on the basis of available data for the target chemical 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) and its structurally similar read across substancesDapsone(CAS No: 80-08-0) and 2-Chloroaniline(CAS No: 95-51-2),it can be concluded thatchemical 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) is unable to cause skin sensitization and considered as non skin sensitizer.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
The skin sensitization potential of test substance 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) and its structurally similar read across substances Dapsone(CAS No: 80-08-0) and 2-Chloroaniline(CAS No: 95-51-2) were observed in various studies. From the results obtained from these studies it is concluded that the chemical 4,4’,4’’-Triaminotrityl alcohol (CAS No: 467-62-9) is not likely to cause skin sensitization and hence can be classified as non skin sensitizer.
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