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EC number: 281-619-5 | CAS number: 84000-63-5
- 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 disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl) diazenyl]-4-({4-chloro-6- [(3-{[2-(sulfonato oxy) ethyl]sulfonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate (CAS No: 84000-63-5) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor. The substance disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl) diazenyl]- 4-({4-chloro-6-[(3-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl) amino]-1,3,5-triazin-2-yl}amino) benzenesulfonate (CAS No: 84000-63-5) failed to induce skin sensitization effects on guinea pig skin and hence is considered to be not sensitizing to the skin.
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 3.3 and QMRF report has been attached.
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]-4-({4-chloro-6-[(3-{[2-(sulfonatooxy)ethyl] sulfonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate
- Molecular formula: C26H26ClN9O12S3.2Na
- Molecular weight: 832.1576 g/mol
- Smiles notation: CCn1c(c(c(c(c1=O)C(=O)N)C)/N=N/c2cc(ccc2S(=O)(=O)[O-])Nc3nc(nc(n3)Cl)Nc4cccc(c4)S(=O)(=O)CCOS(=O)(=O)[O-])O.[Na+].[Na+]
- InChI: 1S/C26H26ClN9O12S3.2Na/c1-3-36-22(38)19(21(28)37)13(2)20(23(36)39)35-34-17-12-15(7-8-18(17)50(42,43)44)30-26-32-24(27)31-25(33-26) 29-14-5-4-6-16(11-14)49(40,41)10-9-48-51(45,46)47;;/h4-8,11-12,39H,3,9-10H2,1-2H3,(H2,28,37)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;/q;2*+1/p-2/b35-34+;;
- Substance type: Organic - Species:
- guinea pig
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals and environmental conditions:
- no data available
- 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
- No. with + reactions:
- 0
- Clinical observations:
- no skin sensitizing effects were observed in treated animals.
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: not sensitizing
- Conclusions:
- The skin sensitization potential of disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl) diazenyl]-4-({4-chloro-6-[(3-{[2-(sulfonatooxy) ethyl]sulfonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate (CAS No: 84000-63-5) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor. The substance disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl) diazenyl]-4-({4-chloro-6-[(3-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl) amino]-1,3,5-triazin-2-yl}amino) benzenesulfonate (CAS No: 84000-63-5) failed to induce skin sanitizating effects on guinea pig skin and hence is considered to be not sensitizing to the skin
- Executive summary:
The skin sensitization potential of disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl) diazenyl]-4-({4-chloro-6-[(3-{[2-(sulfonatooxy) ethyl]sulfonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate (CAS No: 84000-63-5) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor. The substance disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl) diazenyl]-4-({4-chloro-6-[(3-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl) amino]-1,3,5-triazin-2-yl}amino) benzenesulfonate (CAS No: 84000-63-5) failed to induce skin sensitization effects on guinea pig skin and hence is considered to be not sensitizing to the skin.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and "j" )
and "k" )
and ("l"
and (
not "m")
)
)
and ("n"
and "o" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Imides (Acute toxicity) AND
Substituted Triazines (Acute toxicity) AND Vinyl Sulfones by US-EPA New
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Non-specific AND Non-specific >>
Incorporation into DNA/RNA, due to structural analogy with nucleoside
bases AND Non-specific >> Incorporation into DNA/RNA, due to
structural analogy with nucleoside bases >> Specific Imine and
Thione Derivatives AND Radical AND Radical >> Radical mechanism via ROS
formation (indirect) AND Radical >> Radical mechanism via ROS formation
(indirect) >> Specific Imine and Thione Derivatives AND SN1 AND SN1 >>
Nucleophilic substitution on diazonium ions AND SN1 >> Nucleophilic
substitution on diazonium ions >> Specific Imine and Thione Derivatives
by DNA binding by OASIS v.1.3
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Iminium Ion
Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
by DNA binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Acylation Involving a Leaving group AND Acylation >> Direct
Acylation Involving a Leaving group >> Acetates AND SNAr AND SNAr >>
Nucleophilic aromatic substitution AND SNAr >> Nucleophilic aromatic
substitution >> Halo-triazines by Protein binding by OECD
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition AND
Nucleophilic addition >> Addition to carbon-hetero double bonds AND
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones AND SNAr AND SNAr >> Nucleophilic aromatic substitution on
activated aryl and heteroaryl compounds AND SNAr >> Nucleophilic
aromatic substitution on activated aryl and heteroaryl compounds >>
Activated aryl and heteroaryl compounds by Protein binding by OASIS v1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Iminium Ion
Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
by DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl
Halide >> Alkyl carbamyl halides OR Michael addition OR Michael addition
>> P450 Mediated Activation of Heterocyclic Ring Systems OR Michael
addition >> P450 Mediated Activation of Heterocyclic Ring Systems >>
Furans OR Michael addition >> P450 Mediated Activation of Heterocyclic
Ring Systems >> Thiophenes-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 >> Alkyl phenols OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael
addition >> Polarised Alkenes-Michael addition OR Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR
Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated esters OR No alert found OR Schiff base formers OR Schiff
base formers >> Direct Acting Schiff Base Formers OR Schiff base formers
>> Direct Acting Schiff Base Formers >> Mono aldehydes OR SN1 >>
Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic
nitro OR SN1 >> Nitrenium Ion formation >> Aromatic phenylureas OR SN1
>> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Secondary aromatic amine OR SN1 >> Nitrenium Ion
formation >> Tertiary (unsaturated) heterocyclic amine OR SN1 >>
Nitrenium Ion formation >> Tertiary aromatic amine OR SN2 OR SN2 >>
Direct Acting Epoxides and related OR SN2 >> Direct Acting Epoxides and
related >> Epoxides OR SN2 >> Epoxidation of Aliphatic Alkenes OR SN2 >>
Epoxidation of Aliphatic Alkenes >> Halogenated polarised alkenes OR SN2
>> P450 Mediated Epoxidation OR SN2 >> P450 Mediated Epoxidation >>
Thiophenes-SN2 by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, non cyclic structure OR Non binder, without OH or
NH2 group OR Strong binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Discrete chemical AND
Dissociating chemical by Substance Type ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (Ka, pH 7)(Hydrowin) ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No Data by Ultimate biodeg
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as > 100 days by Ultimate biodeg
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -9.74
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 11.4
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization:
Various studies has been investigated for the test chemical disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]-4-({4-chloro-6-[(3-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate (CAS No: 84000-63-5) to observe the potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs and humans for target chemical disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]-4-({4-chloro-6-[(3-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate (CAS No: 84000-63-5) and its structurally similar read across substances Dietheylenetria mine penta (methylene phosphonic acid (CAS No: 15827-60-8) and Disodium EDTA (CAS no: 139-33-3).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 disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl) diazenyl]-4-({4-chloro-6-[(3-{[2-(sulfonatooxy) ethyl]sulfonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate (CAS No: 84000-63-5) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor. The substance disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl) diazenyl]-4-({4-chloro-6-[(3-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl) amino]-1,3,5-triazin-2-yl}amino) benzenesulfonate (CAS No: 84000-63-5) failed to induce skin sensitization effects on guinea pig skin and hence is considered to be not sensitizing to the skin.
The above results were further supported by experimental study conducted by Cosmetic Ingredient Review Expert Panel (2002) on structurally similar read across substance Disodium EDTA (CAS no: 139-33-3) in five male guinea pigs to determine its sensitization potential by using intracutaneous application.During induction, each guinea pig revied 0.1 ml andthen 9 volumes of 0.2 ml Disodium EDTA intacutaneously on alternate days. After 2 weeks of last induction injection, animals were challenged intradermally with 0.1ml of Disodium EDTA for 24 hours. Skin reactions were evaluated after 24 hours. None of the guinea pig had showed any signs of allergic reaction. Therefore Disodium EDTA (CAS no: 139-33-3) was considered to be not sensitizing to the skin of guinea pigs when injected intracutaneous.
EUROPEAN COMMISSION – European Chemicals Bureau (2000) carried out Buehler test of structurally similar read across substance Dietheylene triamine penta (methylene phosphonic acid (CAS No: 15827-60-8) in guinea pigs according to OECD Guideline 406 "Skin Sensitization which further supports the above result. The guinea pigs were exposed to 50% of Dietheylenetriamine penta (methylene phosphonic acid in water and then observed for skin sensitizing effects. As no known skin sensitizing effects were observed, the chemical Dietheylenetriamine penta (methylene phosphonic acid (CAS No: 15827-60-8) was considered to be not sensitizing on skin guinea pigs.
Based on the available data for thetarget chemicaldisodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]-4-({4-chloro-6-[(3-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate (CAS No: 84000-63-5) and its structurally similar read across substances Dietheylenetriamine penta (methylene phosphonic acid (CAS No: 15827-60-8)andDisodium EDTA (CAS no: 139-33-3),it can be concluded thatchemical disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]-4-({4-chloro-6-[(3-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate (CAS No: 84000-63-5) is unable to cause skin sensitization and considered as non skin sensitizer.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
The skin sensitization potential of test substance disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl) diazenyl]-4- ({4-chloro-6- [(3-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate (CAS No: 84000-63-5) and its structurally similar read across substances Dietheylenetriamine penta (methylene phosphonic acid (CAS No: 15827-60-8)andDisodium EDTA (CAS no: 139-33-3) were observed in various studies. From the results obtained from these studies it is concluded that the chemical disodium 2-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1 ,6-dihydropyridin-3-yl)diazenyl]-4-({4-chloro-6-[(3-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate (CAS No: 84000-63-5)is unable to cause skin sensitization and hence can be classified as non skin sensitizer.
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