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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
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- 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:
- The 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:
- The prediction is done using OECD 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-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 - Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Positive controls:
- not specified
- Negative controls:
- not specified
- Transformation products:
- not specified
- Temp.:
- 25 °C
- DT50:
- 146.31 d
- Type:
- other: Estimated
- Remarks on result:
- other: other details not available
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The half-life 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 was estimated to be 146.31 days at temperature 25 degC, indicating that the 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]sulp honyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate is not hydrolysable.
- Executive summary:
The hydrolysis study 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] sulph onyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate was predicted using OECD QSAR toolbox version 3.3 (2017) to predict the hydrolysis half-life of test compound 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]phe nyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (CAS No.84000-63-5).The half-life 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 was estimated to be 146.31 days at temperature 25 degC, indicating that the 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 is not hydrolysable.
Reference
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 "k" )
and "l" )
and ("m"
and "n" )
)
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 Not calculated by Hydrolysis
half-life (Kb, pH 8)(Hydrowin) ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as longer than months by Biodeg
ultimate (Biowin 3) ONLY
Domain
logical expression index: "l"
Similarity
boundary:Target:
CCN1C(=O)C(C(N)=O)=C(C)C(=NNc2cc(Nc3nc(Nc4cccc(S(=O)(=O)CCOS(=O)(=O)O{-}.[Na]{+})c4)nc(Cl)n3)ccc2S(=O)(=O)O{-}.[Na]{+})C1=O
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 666
Da
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <=
1.31E003 Da
Description of key information
The hydrolysis study 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] sulph onyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate was predicted using OECD QSAR toolbox version 3.3 (2017) to predict the hydrolysis half-life of test compound 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]phe nyl] amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (CAS No.84000-63-5).The half-life 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 was estimated to be 146.31 days at temperature 25 degC, indicating that the 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 is not hydrolysable.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 146.31 d
- at the temperature of:
- 25 °C
Additional information
In a 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]benzene sulphonate(CAS No.84000-63-4) has been investigated for its hydrolysis potential to a greater or lesser extent. These include predicted and experimental study for target 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]benzenesulphonate (CAS No.84000-63-5) and for its closest read across substance disodium 6-hydroxy-5-[(2-methoxy-4-sulphonato-m-tolyl)azo]naphthalene-2-sulphonate (CAS No.- 25956 -17 -6) by considering its structure-activity relationships, were reviewed and are summarized as follows:
The hydrolysis study 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] sulph onyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benz enesulphonate was predicted using OECD QSAR toolbox version 3.3 (2017) to predict the hydrolysis half-life of test compound 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]phe nyl]amino]-1,3,5-triazin-2-yl]ami no]benzenesulphonate (CAS No.84000-63-5).The half-life 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 was estimated to be 146.31 days at tempe rature 25 degC, indicating that the 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 is not hydrolysable.
Supported by the study from an authoritative database (Hazardous Substances Data Bank (HSDB, 2017) for a read across substance disodium 6-hydroxy-5- [(2-methoxy-4-sulphonato-m-tolyl)azo]naphthalene-2-sulphonate (CAS No.- 25956 -17 -6).The substance disodium 6-hydroxy-5-[(2-methoxy-4-sulphonato -m- tolyl)azo]naphthalene-2-sulphonate (Allura Red AC dye) (CAS No.- 25956 -17 -6) is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions.
Based on the above available studies for the target and read across substance, it can be concluded that the test 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) is not expected to undergo hydrolysis in the environment i.e., it is not hydrolysable.
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