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EC number: 275-279-7 | CAS number: 71230-67-6
- 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 oral toxicity:
LD50 was estimated to be 6964 mg/kg bw when Tif:MAGf male and female rats were orally exposed with Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate.
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:
- according to guideline
- Guideline:
- other: as below
- 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: Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate
- Molecular formula: C40H44N12O10S2.2K
- Molecular weight: 993.174 g/mol
- Smiles notation: [K+].[K+].C(=C\c1c(cc(cc1)Nc1nc(nc(n1)N(CCO)CCO)Nc1ccccc1)S(=O)(=O)[O-])\c1c(cc(cc1)Nc1nc(nc(n1)N(CCO)CCO)Nc1ccccc1)S(=O)(=O)[O-]
- InChl: 1S/C40H44N12O10S2.2K/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2/b12-11+;;
- Substance type: Organic
- Physical state: Solid - Species:
- rat
- Strain:
- Tif:MAGf
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- propylene glycol
- Details on oral exposure:
- not specified
- Doses:
- 6964 mg/kg bw
- No. of animals per sex per dose:
- 5 males and 5 females
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 6 964 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 6964 mg/kg bw when Tif:MAGf male and female rats were orally exposed with Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate. .
- 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 Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate. The LD50 was estimated to be 6964 mg/kg bw when Tif:MAGf male and female rats were orally exposed with Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and "g" )
and "h" )
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and "n" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as C.I. Fluorescent Brightener 28
113 by OECD HPV Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Substituted Triazines (Acute
toxicity) by US-EPA New Chemical Categories
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine
by DNA binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid moiety OR Salt OR
Triazines, Aromatic by Aquatic toxicity classification by ECOSAR ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
OR Radical OR Radical >> Radical mechanism via ROS formation (indirect)
OR Radical >> Radical mechanism via ROS formation (indirect) >>
Fused-Ring Primary Aromatic Amines OR Radical >> Radical mechanism via
ROS formation (indirect) >> Hydrazine Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitro Azoarenes OR SN1 OR SN1
>> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitro Azoarenes OR SN2 OR
SN2 >> Alkylation, direct acting epoxides and related OR SN2 >>
Alkylation, direct acting epoxides and related >> Epoxides and
Aziridines OR SN2 >> Alkylation, direct acting epoxides and related
after cyclization OR SN2 >> Alkylation, direct acting epoxides and
related after cyclization >> Nitrogen Mustards by DNA binding by OASIS
v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alcohol AND Alkene AND Aromatic
amine AND Melamine AND Overlapping groups AND Sulfonic acid by Organic
Functional groups (nested)
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Acetal OR Alkoxy OR Alkyl arenes
OR Allyl OR Ammonium salt OR Aryl OR Azo OR Carboxamide OR Carboxylic
acid OR Cycloalkane OR Cycloalkene OR Dihydroxyl group OR Ether OR Fused
carbocyclic aromatic OR Isocyanate OR Naphtalene OR Saturated
heterocyclic fragment OR Sulfide OR Triazine OR Triazinetrione OR Urea
derivatives by Organic Functional groups (nested)
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.84
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.24
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 6 964 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from OECD QSAR toolbox
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity:
In different studies, Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments in rodents, i.e. most commonly in rats for Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate along with the study available on structurally similar read across substance Benzenesulfonic acid,2-2’-(1,2-ethenediyl)bis(5-((4-(bis(2- hydroxyethyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-, free acid (CAS no 4404-43-7) and Benzenesulfonic acid,2-2’-(1,2-ethenediyl)bis(5-((4-(bis(2- hydroxyethyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-, disodium salt (CAS no 4193-55-9). 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 Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate. The LD50 was estimated to be 6964 mg/kg bw when Tif:MAGf male and female rats were orally exposed with Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate.
In another prediction done by SSS (2017) using the Danish QSAR, the acute oral toxicity was estimated for Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate. The LD50 was estimated to be 6800 mg/kg bw in rat and 8800 mg/kg bw in mice when rats and mice were orally exposed with Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate.
Further this is supported by experimental study summarized by OECD SIDS – SIAM (OECD SIDS Initial Assessment Report, SIAM 20, April 2005.) on structurally similar read across substance Benzenesulfonic acid,2-2’-(1,2-ethenediyl)bis(5-((4-(bis(2-hydroxyethyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-, free acid (CAS no 4404-43-7), 10 Wistar II female rat was treated with Benzenesulfonic acid,2-2’-(1,2-ethenediyl)bis(5-((4-(bis(2- hydroxyethyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-, free acid in the concentration of 15000 mg/kg bw orally by gavage in water (3 % solution). No mortality and clinical signs were observed in treated female rat at 15000 mg/kg bw. Therefore, LD50 was considered to be >15000 mg/kg bw when 10 Wistar II female rat was treated with Benzenesulfonic acid,2-2’-(1,2-ethenediyl)bis(5-((4-(bis(2- hydroxyethyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-, free acid orally by gavage.
This is supported by experimental study summarized by OECD SIDS – SIAM (OECD SIDS Initial Assessment Report, SIAM 20, April 2005.) on structurally similar read across substance Benzenesulfonic acid,2-2’-(1,2-ethenediyl)bis(5-((4-(bis(2- hydroxyethyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-, disodium salt (CAS no 4193-55-9), 10 Wistar I male rat was treated with Benzenesulfonic acid,2-2’-(1,2-ethenediyl)bis(5-((4-(bis(2- hydroxyethyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-, disodium salt in the concentration of 15000 mg/kg bw orally by gavage in peanut oil. No mortality and clinical signs were observed in treated male rat at 15000 mg/kg bw. Therefore, LD50 was considered to be >15000 mg/kg bw when 10 Wistar I male rat was treated with Benzenesulfonic acid,2-2’-(1,2-ethenediyl)bis(5-((4-(bis(2- hydroxyethyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-, disodium salt orally by gavage.
Thus, based on the above studies and predictions on Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate can be classified as category V of acute oral toxicity.
Justification for classification or non-classification
Based on the above studies and predictions on Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate can be classified as category V of acute oral toxicity.
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