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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
Acute toxicity: oral
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for disodium 2-{2-[(3Z)-5-carbamoyl-1-ethyl- 4-methyl-2,6- dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]hydrazin-1-yl}-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl] phe nyl}amino)-1,3,5-triazin-2-yl]amino}benzene-1-sulfonate. The LD50 was estimated to be 3790 mg/kg bw when Wistar male and female rats were orally exposed with disodium 2-{2-[(3Z)-5-carbamoyl-1-ethyl-4-methyl-2,6- dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]hydrazin-1-yl}-4- {[4-chloro-6-({3- [2-(sulfonatooxy)ethan esulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}benzene-1-sulfonate.
Acute toxicity: inhalation
According to column 2 of REACH Annex VIII, the acute toxicity inhalation study need not be conducted because exposure of humans via inhalation route is not likely taking into account the particle size distribution of the substance the majority of the particles were found to be in the size of 106.0 micrometer which is much larger size range compared to the inhalable particulate matter. Thus, exposure to inhalable dust, mist and vapour of the chemical disodium 2-[[5-ca rbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl] sulphonyl] phenyl]amino] -1,3,5-tria zin-2-yl]a mino]benzenesulphonate is highly unlikely. Therefore this study is considered for waiver.
Acute toxicity: dermal
The acute toxicity study was predicted using OECD QSAR toolbox version 3.3 (2017) with log kow as the primary descriptor; to evaluate the toxic effects of administration of disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl] sulphonyl] phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (CAS No. 84000-63-5) in rabbits by the dermal route. 50% mortality was observed at 40760.10 mg/kg bw in treated rabbit.The acute dermal median lethal dose (LD50) of disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl]azo]-4-[[4- chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate in rabbit was estimated to be 40760.10 mg/kg bw. Thus, according to CLP criteria for acute toxicity rating for the chemicals, it infers that disodium 2-[[5-carbamoyl-1-ethyl-1,6- dihydro-2-hydroxy -4- methyl- 6-oxo-3 -pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (CAS No. 84000- 63-5) does not classify as an acute dermal toxicant.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 predicted using OECD QSAR toolbox version 3.3 and the supporting 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
- Test type:
- standard acute method
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material: Disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl -6-oxo-3-pyridyl]azo]- 4-[[4-chloro-6-[[3-[[2- (sulphona tooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate.
- Molecular formula : C26H24ClN9Na2O12S3
- 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+]
- Substance type: Organic - Species:
- rat
- Strain:
- Wistar
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data
- Route of administration:
- oral: gavage
- Vehicle:
- water
- Details on oral exposure:
- No data
- Doses:
- 3790 mg/kg bw
- No. of animals per sex per dose:
- 3 males, 2 females
- Control animals:
- no
- Details on study design:
- No data
- Statistics:
- No data
- Preliminary study:
- No data
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 3 790 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- 50% mortality observed at 3790.0 mg.kg bw in treated rats.
- Clinical signs:
- No data
- Body weight:
- No data
- Gross pathology:
- No data
- Other findings:
- No data
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 3790 mg/kg bw when Wistar male and female rats were orally exposed with disodium 2-{2-[(3Z)-5-carbamoyl-1 -ethyl-4- methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]hydrazin-1-yl}-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}benzene-1-sulfonate.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for disodium 2-{2-[(3Z)-5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]hydrazin-1-yl}-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}benzene-1-sulfonate. The LD50 was estimated to be 3790 mg/kg bw when Wistar male and female rats were orally exposed with disodium 2-{2-[(3Z)-5-carbamoyl-1-ethyl-4-methyl-2,6- dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]hydrazin-1-yl}-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}benzene-1-sulfonate.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 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 (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and "n" )
and ("o"
and (
not "p")
)
)
and "q" )
and ("r"
and "s" )
)
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 Acylation >> Isocyanates and
Isothiocyanates OR Acylation >> Isocyanates and Isothiocyanates >>
Isocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or
Isothiocyanates OR Acylation >> P450 Mediated Activation to Isocyanates
or Isothiocyanates >> Formamides 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 >>
Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl
benzenes OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion
formation >> Aromatic azo 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 >> Episulfonium Ion Formation OR SN2 >>
Episulfonium Ion Formation >> Mustards 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 Alkali Earth AND Halogens AND
Non-Metals by Groups of elements
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Alkaline Earth OR Metalloids OR
Transition Metals by Groups of elements
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr AND Group 14 - Carbon C AND Group 15 - Nitrogen N AND
Group 16 - Oxygen O AND Group 16 - Sulfur S AND Group 17 - Halogens Cl
AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P OR Group
17 - Halogens F by Chemical elements
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 Aliphatic amines (Mucous
membrane irritation) Rank C OR Aliphatic nitriles (Hepatotoxicity) Rank
B OR Allyl esters (Hepatotoxicity) Rank A OR Chlorphentermine
(Hepatotoxicity) Alert OR Fialuridine (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 Not bioavailable by Lipinski
Rule Oasis ONLY
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 AhR binders.Polycyclic aromatic
hydrocarbons (PAHs) (3b-3) OR Alkyl amide, urea, thiourea, nitroso urea,
carbonate, guanidine and carbamate derivatives (21b1) OR Alkyl amide,
urea, thiourea, nitroso urea, carbonate, guanidine and carbamate
derivatives (21b1) >> Alkylamide or thioamide analogs OR Known precedent
reproductive and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -16.3
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 6.87
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 3 790 mg/kg bw
- Quality of whole database:
- The data is Klimicsh 2 and from OECD QSAR toolbox version 3.3 (2017).
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- 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:
- Prediction is done using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached.
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3 with log kow as the primary descriptor.
- GLP compliance:
- not specified
- Test type:
- other: No data
- Specific details on test material used for the study:
- - Name of test material: Disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl -6-oxo-3-pyridyl]azo]- 4-[[4-chloro-6-[[3-[[2- (sulphona tooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate.
- Molecular formula : C26H24ClN9Na2O12S3
- 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+]
- Substance type: Organic - Species:
- rabbit
- Strain:
- New Zealand White
- Sex:
- male/female
- Type of coverage:
- not specified
- Vehicle:
- not specified
- Doses:
- 40760.10 mg/kg bw
- Control animals:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 40 760.1 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality observed.
- Mortality:
- 50% mortality observed at 40760.10 mg/kg bw in treated rabbit.
- Clinical signs:
- No data available
- Body weight:
- No data available
- Gross pathology:
- No data available
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- The acute toxicity study was predicted using OECD QSAR toolbox version 3.3 (2017) with log kow as the primary descriptor; to evaluate the toxic effects of administration of disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl] azo]-4-[[4-chloro-6-[[3-[[2- (sulphona tooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (CAS No. 84000-63-5) in rabbits by the dermal route. 50% morta lity was observed at 40760.10 mg/kg bw in treated rabbit.The acute dermal median lethal dose (LD50) of disodium 2-[[5-carbamoyl-1-ethyl-1,6- dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5- triazin-2-yl]am ino]ben zenesulphonate in rabbit was estimated to be 40760.10 mg/kg bw.
- Executive summary:
The acute toxicity study was predicted using OECD QSAR toolbox version 3.3 (2017) with log kow as the primary descriptor; to evaluate the toxic effects of administration of disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl] sulphonyl] phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (CAS No. 84000-63-5) in rabbits by the dermal route. 50% mortality was observed at 40760.10 mg/kg bw in treated rabbit.The acute dermal median lethal dose (LD50) of disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl]azo]-4-[[4- chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate in rabbit was estimated to be 40760.10 mg/kg bw. Thus, according to CLP criteria for acute toxicity rating for the chemicals, it infers that disodium 2-[[5-carbamoyl-1-ethyl-1,6- dihydro-2-hydroxy -4- methyl- 6-oxo-3 -pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (CAS No. 84000- 63-5) does not classify as an acute dermal toxicant.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
or "b" or "c" or "d" or "e" or "f" or "g" or "h" or "i" )
and ("j"
and (
not "k")
)
)
and "l" )
and ("m"
and (
not "n")
)
)
and "o" )
and ("p"
and (
not "q")
)
)
and "r" )
and ("s"
and "t" )
)
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 Imides (Acute toxicity) OR
Substituted Triazines (Acute toxicity) OR Vinyl Sulfones by US-EPA New
Chemical Categories ONLY
Domain
logical expression index: "c"
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: "d"
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: "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 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: "g"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Acrylamides AND
Hydrazines AND Imides AND Salt AND Triazines, Aromatic by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acid moiety OR Acrylamides OR
Hydrazines OR Imides OR Salt OR Triazines, Aromatic by Aquatic toxicity
classification by ECOSAR ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition OR
Nucleophilic addition >> Addition to carbon-hetero double bonds OR
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones 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 v1.3 ONLY
Domain
logical expression index: "j"
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: "k"
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 >> Alkyl phenols 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 SN1 >> Nitrenium Ion formation
OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium
Ion formation >> Tertiary aromatic amine by DNA binding by OECD
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aliphatic amines (Mucous
membrane irritation) Rank C OR Aliphatic nitriles (Hepatotoxicity) Rank
B OR Chlorphentermine (Hepatotoxicity) Alert OR Thiocarbamates/Sulfides
(Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Aliphatic Nitrogen, two aromatic
attach [-N-] AND Alpha-oxoamide [C(C(=O))C(=O)N] AND Amino
Triazine/Pyrazine/Pyrimidine AND Amino, aliphatic attach [-N<] AND
Amino-carbonyl compound [NCC(=O)-C] AND Aromatic Carbon [C] AND Aromatic
Nitrogen AND Carbonyl, olefinic attach [-C(=O)-] AND Chlorine, aromatic
attach [-Cl] AND Chlorine, olefinic attach [-Cl] AND Hydrazine [>N-N<]
AND Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree
olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4}
or {v+6} AND Sulfate, linear [-O-SO2-O-] AND Sulfite, linear [-OS(=O)O-]
AND Sulfonate, aromatic attach [-SO2-O] AND Sym-Triazine ring by
Organic functional groups (US EPA) ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Halogens AND
Non-Metals by Groups of elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Transition Metals by Groups of
elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 7) ONLY
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -5.45
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -1.31
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 40 760.1 mg/kg bw
- Quality of whole database:
- The data is Klimicsh 2 and from OECD QSAR toolbox version 3.3 (2017).
Additional information
Acute toxicity: oral
In different studies, disodium 2-{2-[(3Z)-5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]hydrazin-1-yl}-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}benzene-1-sulfonate has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for disodium 2-{2-[(3Z)-5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]hydrazin-1-yl}-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}benzene-1-sulfonate along with the study available on structurally similar read across substance Imidurea (CAS no 39236-46-9). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for disodium 2-{2-[(3Z)-5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]hydrazin-1-yl}-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}benzene-1-sulfonate. The LD50 was estimated to be 3790 mg/kg bw when Wistar male and female rats were orally exposed with disodium 2-{2-[(3Z)-5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]hydrazin-1-yl}-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}benzene-1-sulfonate.
In another experimental study summarized by U.S. National Library of Medicine (ChemIDplus A Toxnet Database, 2017) on structurally similar read across substance Imidurea (CAS no 39236-46-9), mice and rats were treated with Imidurea in the concentration of 7200 and 11300 mg/kg bw orally. 50 % mortality was observed in treated mice and rat at 7200 and 11300 mg/kg bw and Gastrointestinal: Ulceration or Bleeding From Duodenum and Stomach, Hypermotility and Diarrhea were observed in treated mice and Gastrointestinal Hypermotility, Diarrhea, Ulceration or Bleeding from Stomach and Duodenum was observed in treated rats. Therefore, LD50 was considered to be 7200 and 11300 mg/kg bw when mice and rat were treated with Imidurea orally.
Thus, based on the above studies and predictions on disodium 2-{2-[(3Z)-5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]hydrazin-1-yl}-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}benzene-1-sulfonate and its read across substances and by applying weight of evidance, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, disodium 2-{2-[(3Z)-5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]hydrazin-1-yl}-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}benzene-1-sulfonate can be 'Not classified' for acute oral toxicity.
Acute toxicity: inhalation
According to column 2 of REACH Annex VIII, the acute toxicity inhalation study need not be conducted because exposure of humans via inhalation route is not likely taking into account the particle size distribution of the substance the majority of the particles were found to be in the size of 106.0 micrometer which is much larger size range compared to the inhalable particulate matter. Thus, exposure to inhalable dust, mist and vapour of the chemical disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl] sulphonyl] phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate is highly unlikely. Therefore this study is considered for waiver.
Acute toxicity: dermal
In different studies, disodium 2-[[5-carbamoyl-1-ethyl-1,6- dihydro-2-hydroxy -4- methyl- 6-oxo-3 -pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl] sulphonyl] phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (CAS No. 84000- 63-5) has been reviewed for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments in rodents, i.e. most commonly in rabbits for disodium 2-[[5-carbamoyl-1-ethyl-1,6- dihydro-2-hydroxy -4- methyl- 6-oxo-3 -pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl] sulphonyl] phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphona te along with the study available on structurally similar read across substances disodium 6-hydroxy-5 -[(2-methoxy-4-sulphonato-m-tolyl)azo] naphthalene-2- sulphonate (ALLURA RED AC) (CAS No. 25956-17-6) and Disodium 3-[(2,4-dimethyl-5- sulphon atophenyl)azo]-4-hydroxynaphthalene-1-sulphonate (CAS: 4548-53-2). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
The acute toxicity study was predicted using OECD QSAR toolbox version 3.3 (2017) with log kow as the primary descriptor; to evaluate the toxic effects of administration of disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl] sulphonyl] phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (CAS No. 84000-63-5) in rabbits by the dermal route. 50% mortality was observed at 40760.10 mg/kg bw in treated rabbit.The acute dermal median lethal dose (LD50) of disodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl]azo]-4-[[4- chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate in rabbit was estimated to be 40760.10 mg/kg bw.
This is supported by the acute dermal toxicity study of structurally similar read across substance disodium 6-hydroxy-5 -[(2-methoxy-4-sulphonato-m-tolyl)azo] naphthalene-2- sulphonate (ALLURA RED AC) (CAS No. 25956-17-6) conducted by J.F. Borzelleca et al. (Food and Chemical Toxicology Volume 27, Issue 11, 1989, Pages 701–705). The acute dermal median lethal dose (LD50) of disodium 6-hydroxy -5-[(2-methoxy-4-sulphonato-m-tolyl)azo]naphthalene-2-sulphonate (ALLURA RED AC) in rabbit was observed to be >10000 mg/kg of body weight.
Moreover, the study now reported was designed and conducted by Sustainability Support Services (Europe) AB (2017) to determine the acute dermal toxicity profile of Disodium 3-[(2,4-dimethyl-5-sulphonatophenyl) azo]-4-hydroxynaphthalene-1-sulphonate in Sprague Dawley rats by following OECD guideline 402.
The test item was applied to shorn skin of 5 male and 5 female animals at 2000 mg/kg body weight. Administration of the test item at 2000 mg/kg did not result in any skin reaction at the site of application during the study period of 14 days. Administration of the test item did not result in any signs of toxicity and mortality during the study period of 14 days.
Animals exhibited normal body weight gain through the study period of 14 days.
Gross pathological examination did not reveal any abnormalities attributable to the treatment.
It was concluded that the acute dermal median lethal dose (LD50) of Disodium 3-[(2,4-dimethyl-5-sulphonatophenyl)azo]-4-hydroxynaphthalene-1- sulpho nate supplied by Sustainability Support Services (Europe) AB, Sweden, when administered to male and female Sprague Dawley rats was found to be greater than 2000 mg/kg body weight.
So, based on the above mentioned studies for target substance disodium 2-[[5-carbamoyl-1-ethyl-1,6- dihydro-2-hydroxy -4- methyl- 6-oxo-3 -pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl] sulphonyl] phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (CAS No. 84000- 63-5) and to its read across substance, the median lethal dose (LD50) value was found to be in the range of > 2000 mg/kg b.wt. to >10,000.0 mg/kg b.wt. Thus, on the basis of these LD50 value and according to CLP criteria for acute toxicity rating for the chemicals, it infers that disodium 2-[[5-carbamoyl-1-ethyl-1,6- dihydro-2-hydroxy -4- methyl- 6-oxo-3 -pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl] sulphonyl] phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (CAS No. 84000- 63-5) does not classify as an acute dermal toxicant.
Justification for classification or non-classification
Based on the above mentioned studies ondisodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphon atooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate(CAS No. – 84000-63-5), it can be found that LD50 (oral and dermal) value is greater than 2000 mg/kg b.wt. Thus, by comparing these studies with the criteria of CLP regulation, it infers that the test substancedisodium 2-[[5-carbamoyl-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl] azo]-4-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzene sulphonate(CAS No. – 84000-63-5) does not classify as an acute toxicant (by oral and dermal route).
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