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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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 supporting QMRF report has been attached.
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary descriptors.
- 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+]
- 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 - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Test temperature:
- 23 degC
- pH:
- 7.9
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 541 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The short term toxicity on Daphnia magna (aquatic invertebrates) was predicted 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- (sulphona tooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate using OECD QSAR toolbox version 3.3 and EC50 value was estimated to be 541.0 mg/l on Daphnia magna for 48 hrs duration considering Intoxication effects.
- Executive summary:
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic invertebrate was predicted 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- (sulphona tooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (Cas no. 84000-63-5). Effect concentration i.e EC50 value was estimated to be 541.0 mg/l for Daphnia magna for 48 hrs duration. Based on the effective value, the substance was likely to be non toxic to aquatic invertebrates at environmentally relevant concentrations and hence it can be considered to be not classified as per the CLP classification criteria.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 6 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 "i" )
and "j" )
and ("k"
and (
not "l")
)
)
and "m" )
and ("n"
and (
not "o")
)
)
and ("p"
and "q" )
)
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 >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >>
Benzylamines-Acylation OR Acylation >> P450 Mediated Activation to
Isocyanates or Isothiocyanates >> Formamides OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates >> Sulfonylureas
OR 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 Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Hydroquinones OR Michael addition >> Polarised
Alkenes-Michael addition 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 phenylureas OR SN1 >> Nitrenium Ion formation >>
Secondary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary
aromatic amine OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic nitro OR SN2 OR SN2 >> Epoxidation of Aliphatic Alkenes OR
SN2 >> Epoxidation of Aliphatic Alkenes >> Halogenated polarised alkenes
by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "k"
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: "l"
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: "m"
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: "n"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Aliphatic amines (Mucous
membrane irritation) Rank C OR Thioalcohols (Hepatotoxicity) No rank by
Repeated dose (HESS)
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -4.67
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.145
Description of key information
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic invertebrate was predicted 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- (sulphona tooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate(Cas no. 84000-63-5). Effect concentration i.e EC50 value was estimated to be 541.0 mg/l for Daphnia magna for 48 hrs duration. Based on the effective value, the substance was likely to be non toxic to aquatic invertebrates at environmentally relevant concentrations and hence it can be considered to be not classified as per the CLP classification criteria.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 541 mg/L
Additional information
Four studies including predicted data from validated tools and experimental data from authorative database for short term aquatic invertebrate’s endpoint of test 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- (sulphona tooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (Cas no. 84000-63-5) with relevant read across which is close to target using log Kow as primary descriptor were summarised as follows:
First data from prediction using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, wherein the short term toxicity on aquatic invertebrates was estimated 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- (sulphona tooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (Cas no. 84000-63-5). The median effective concentration i.e EC50 value was estimated to be 541.0 mg/l for Daphnia magna for 48 hrs duration.
Above predicted result of target assist by experimental result of read across chemical Dimethylformamide (Cas no. 68-12-2) J-CHECK authoritative database which indicate Short term toxicity to Daphnia magna (Invertebrates) study was carried out for 48 hrs. according to OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test).The study was based on the effects of the test compound Dimethylformamide (Cas no. 68-12-2) on Daphnia magna in a semi-static fresh water system. Based on Immobilisation effects the 48 hr EC50 value was observed to be > 1000 mg/l.
And from ECOTOX database for another read across 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid (Cas no. 60-00-4) indicate Short term toxicity to aquatic invertebrates was performed in Daphnia magna (Water Flea) for 48 hrs with <24 h age (Neonate).Test in fresh water media with static condition and at 20 deg.C test temp. During the experiment, the EC50 value for 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid (Cas no. 60-00-4) was determined to be 113 mg/l on the basis of mobility.
Same data source (ECOTOX database) for read across chemical 2-[({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)amino]-N,N-dimethylbenzamide (Cas no. 213464-77-8) indicate Short term toxicity to aquatic invertebrates was performed in Americamysis bahia (Opossum Shrimp) for 96 hrs with <24 h age (Neonate).Test in salt water media with static condition. During the experiment, the LC50 value for 2-[({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)amino]-N,N-dimethylbenzamide (Cas no. 213464-77-8)was determined to be 122 mg/l on the basis of mortality.
Thus based on the all available effect concentrations which is in the range of 113 mg/l to 1000 mg/l and lethal concentration (LC50) 122 mg/l for target and read across chemicals give the conclusion that 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- (sulphona tooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (Cas no. 84000-63-5) was likely to be non toxic to aquatic invertebrates at environmentally relevant concentrations and hence it can be considered to be not classified as per the CLP classification criteria.
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