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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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: ready biodegradability
- 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
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- The data is predicted using the 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-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 - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- CO2 evolution
- Key result
- Parameter:
- % degradation (CO2 evolution)
- Value:
- 26.8
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 26.79% degradation by CO2 evolution parameter in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The 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-(sulphonatooxy) ethyl]sulphonyl] phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate was estimated to be not readily biodegradable in water.
- Executive summary:
Biodegradability 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) was predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 26.79% degradation by CO2 evolution parameter in 28 days. Thus, based on percentage degradation, the 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-(sulphonatooxy)ethyl]sulphonyl] phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate was estimated to be not readily biodegradable in water.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "CO2 evolution"
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 "i" )
and "j" )
and ("k"
and (
not "l")
)
)
and "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 >>
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 to Quinones and
Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation
to Quinones and Quinone-type Chemicals >> Alkyl phenols OR No alert
found OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion
formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >>
Secondary aromatic 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 by DNA binding by
OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 7) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 6) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS 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 by
Chemical elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 322
Da
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <=
1.19E003 Da
Description of key information
Biodegradability 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) was predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 26.79% degradation by CO2 evolution parameter in 28 days. Thus, based on percentage degradation, the 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-(sulphonatooxy)ethyl]sulphonyl] phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate was estimated to be not readily biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Predicted data for the target 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]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (CAS No. 84000-63-5) and various supporting weight of evidence studies for its closest read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability 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-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate (CAS No. 84000-63-5) was estimated.Test substance undergoes 26.79% degradation by CO2 evolution parameter in 28 days. Thus, based on percentage degradation, the 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-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulphonate was estimated to be not readily biodegradable in water.
In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical 1,3,5-tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazinane-2,4,6-trione (CAS no. 27676-62-6),biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 1,3,5 -tris(3,5 -di-tert-butyl-4 -hydroxybenzyl)-1,3,5 -triazinane-2,4,6 –trione. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance 1,3,5 -tris(3,5 -di-tert-butyl-4 -hydroxybenzyl)-1,3,5 -triazinane-2,4,6 -trione was determined to be 0 and 1% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation,1,3,5 -tris(3,5 -di-tert-butyl-4 -hydroxybenzyl)-1,3,5 -triazinane-2,4,6 -trione is considered to be not readily biodegradable in nature.
For the same read across chemical1,3,5-tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazinane-2,4,6-trione (CAS no. 27676-62-6), biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 1,3,5 -tris(3,5 -di-tert-butyl-4 -hydroxybenzyl)-1,3,5 -triazinane-2,4,6 –trione(HPVIS, 2016). The study was performed according to OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test). Fresh sewage treatment plant sample was used as a test inoculum. Initial test substance conc. used in the study were 10 and 20 mg/l, respectively. Water was used as a vehicle as specified in the guideline containing 0.5 ml of the Nonylphenol 10E05P0 solution. The only deviation from the guideline method is the volume of the test solution was reduced from 3.0 L to 1.5L. The carbon dioxide formed by biodegradation was absorbed with NaOH and determined on a carbon analyser. The percentage degradation of substance 1,3,5 -tris(3,5 -di-tert-butyl-4 -hydroxybenzyl)-1,3,5 -triazinane-2,4,6 -trione was determined to be 0 and 7% by CO2 evolution parameter in 28 days. Thus, based on percentage degradation,1,3,5-tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazinane-2,4,6-trione is considered to be not readily biodegradable in nature.
Another biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance methylene bis[dibutyl(dithiocarbamate)] (CAS No. 10254-57-6) (HPVIS, 2016). The study was performed according to OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test) under aerobic conditions at a temperature of 21°C. Activated sludge, domestic was used as a test inoculum. Initial test substance conc. used in the study were 10 mg/l, respectively. Control solutions with inoculum and the standard material, sodium benzoate, together with a toxicity control were used for validation purposes. Benzoic acid, sodium salt was used as a positive control. The degradation of the test material was assessed by the determination of carbon dioxide produced. Benzoic acid, sodium salt undergoes 50% degradation in 28 days. The percentage degradation of read across substance methylene bis[dibutyl(dithiocarbamate)] was determined to be 5, 7, 19 and 21% by CO2 evolution parameter in 6, 14, 20 and 28 days, respectively. Thus, based on percentage degradation, methylene bis[dibutyl(dithiocarbamate)] is considered to be not readily biodegradable in nature.
On the basis of above results for target 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 (from OECD QSAR toolbox version 3.3, 2017) and for its read across substance (from authoritative database J-CHECK and secondary source HPVIS), 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 can be expected to be not readily biodegradable in nature.
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