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EC number: 238-906-5 | CAS number: 14846-08-3
- 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
LD50 was estimated to be 5072 mg/kg bw, when female wistar rat were exposed with sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (14846-08-3) orally.
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 from OECD QSAR toolbox v3.3 and the QMRF report has been attached.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3, 2017
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- Name of the test chemical: sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate
Molecular Formula: C12H10N3NaO5S
Molecular Weight: 331.283 g/mol
Smiles Notation: c1cc(ccc1N)Nc2ccc(cc2S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
Substance type: Organic
Physical State: - Species:
- rat
- Strain:
- Wistar
- Sex:
- female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Vehicle:
- water
- Details on oral exposure:
- No data available
- Doses:
- 5072mg/kg bw
- No. of animals per sex per dose:
- 10
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- female
- Dose descriptor:
- LD50
- Effect level:
- 5 072 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- 50% mortality was observed
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- other: Not classified
- Conclusions:
- LD50 was estimated to be 5072 mg/kg bw, when female wistar rat were exposed with sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (14846-08-3) orally.
- 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 estimatedsodium 2-[(4-aminophenyl) amino]-5-nitrobenzene-1-sulfonate (14846-08-3).The LD50 was estimated to be 5072 mg/kg bw. When female wistar rats were exposed with sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (14846-08-3)orally
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 7 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 ("k"
and "l" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Amine OR Anion OR Aromatic
compound OR Cation OR Nitro compound OR Primary amine OR Primary
aromatic amine OR Secondary amine OR Secondary aromatic amine OR
Sulfonic acid derivative by Organic functional groups, Norbert Haider
(checkmol) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Nitrogen, one aromatic
attach [-N] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aromatic
Carbon [C] OR Miscellaneous sulfide (=S) or oxide (=O) OR Nitro,
aromatic attach [-NO2] OR Nitrogen, two or tree olefinic attach [>N-] OR
Olefinic carbon [=CH- or =C<] OR Suflur {v+4} or {v+6} OR Sulfonate,
aromatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aryl OR Nitrobenzene OR
Overlapping groups OR Precursors quinoid compounds OR Sulfonic acid by
Organic Functional groups (nested) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aniline OR Aryl OR Nitrobenzene
OR Precursors quinoid compounds OR Sulfonic acid by Organic Functional
groups ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to
alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated
Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base
formation >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Shiff base
formation after aldehyde release OR AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters OR Michael addition OR
Michael addition >> Quinone type compounds OR Michael addition >>
Quinone type compounds >> Quinone methides OR Non-covalent interaction
OR Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Amino Anthraquinones OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
Side Chain OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Nitroaromatics OR Non-covalent interaction >> DNA
intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent
interaction >> DNA intercalation >> Quinones OR Radical OR Radical >>
Radical mechanism by ROS formation OR Radical >> Radical mechanism by
ROS formation >> Polynitroarenes OR Radical >> Radical mechanism via ROS
formation (indirect) OR Radical >> Radical mechanism via ROS formation
(indirect) >> Amino Anthraquinones OR Radical >> Radical mechanism via
ROS formation (indirect) >> Fused-Ring Nitroaromatics OR Radical >>
Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary
Aromatic Amines OR Radical >> Radical mechanism via ROS formation
(indirect) >> Nitroalkanes OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitroarenes with Other Active
Groups OR Radical >> Radical mechanism via ROS formation (indirect) >>
Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >>
Radical mechanism via ROS formation (indirect) >> p-Aminobiphenyl
Analogs OR Radical >> Radical mechanism via ROS formation (indirect) >>
p-Substituted Mononitrobenzenes OR Radical >> Radical mechanism via ROS
formation (indirect) >> Quinones OR Radical >> Radical mechanism via ROS
formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines
OR Radical >> ROS formation after GSH depletion OR Radical >> ROS
formation after GSH depletion >> Quinone methides OR SN1 OR SN1 >>
Alkylation after metabolically formed carbenium ion species OR SN1 >>
Alkylation after metabolically formed carbenium ion species >>
Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >> Carbenium ion
formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1
>> DNA bases alkylation by carbenium ion formed OR SN1 >> DNA bases
alkylation by carbenium ion formed >> Diazoalkanes OR SN1 >>
Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic
attack after carbenium ion formation >> Specific Acetate Esters OR SN1
>> Nucleophilic attack after diazonium or carbenium ion formation OR SN1
>> Nucleophilic attack after diazonium or carbenium ion formation >>
Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> Amino Anthraquinones OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> p-Aminobiphenyl Analogs OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitroaniline Derivatives OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitrobiphenyls and Bridged
Nitrobiphenyls OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Polynitroarenes OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> p-Substituted
Mononitrobenzenes OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >>
Specific Acetate Esters 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 P450-mediated metabolic activation OR SN2 >> Alkylation,
direct acting epoxides and related after P450-mediated metabolic
activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >>
Nucleophilic substitution after nitrite formation OR SN2 >> Nucleophilic
substitution after nitrite formation >> Nitroalkanes OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> SN2
at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers
OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2
attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active
Groups by DNA binding by OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non
binder, non cyclic structure OR Non binder, without OH or NH2 group OR
Very strong binder, OH group OR Weak binder, NH2 group OR Weak binder,
OH group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Similarity
boundary:Target:
Nc1ccc(Nc2ccc(N(=O)=O)cc2S(=O)(=O)O{-}.[Na]{+})cc1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -4
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.43
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 5 072 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2017)
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, sodium 2-[(4-aminophenyl) amino]-5-nitrobenzene-1-sulfonate (14846-08-3) 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 sodium 2-[(4-aminophenyl) amino]-5-nitrobenzene-1-sulfonate (14846-08-3). 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 sodium 2-[(4-aminophenyl) amino]-5-nitrobenzene-1-sulfonate (14846-08-3).The LD50 was estimated to be 5072 mg/kg bw. When female wistar rats were exposed with sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (14846-08-3)orally.
In another experimental study given by IFA GESTIS (GESTIS SUBSTANCE Database (information system in hazardous substance of the Berufsgenossenscheftn).2017)on structurally similar read across substance 4-nitro-4’-aminodiphenylamine-2-sulfonic acid. An acute toxicity study of 4-nitro-4’ aminodiphenylamine-2-sulfonic acid was carried out in 5 male and 5 female Wistar rats The test substance, formulated in starch gruel and administered by gavage at a dose of 5000 mg/kg body weight. The observation period was 14 days. The clinical signs of toxicity observed on the day of administration included motor hyperactivity, ruffled fur, crouch position, retracted flanks and widening of the palpebral fissure. In all animals the urine showed an orange colour up to 3 days after administration of the substance. Autopsy at the end of the observation period did not yield any pathological findings. During the observation period of 14 days no animals died. Thus, the acute oral toxicity LD 50 value for 4-nitro-4’-aminodiphenylamine-2-sulfonic acid (CAS No:91-29-2) in Wistar rat was considered to be > 5000 mg/kg.When rats were treated with 4-nitro-4’-aminodiphenylamine-2-sulfonic acid orally.
Also it is further supported by experimental study given byU. S. Environmental Protection Agency (EPA)(U. S. Environmental Protection Agency (EPA) Office of Pollution Prevention and Toxic Substances (OPPTS), 2012) on structurally similar read across substance Disodium 4,4’-diaminostilbene-2,2’-disulphonate(7336-20-1), Acute oral toxicity study was done in male wistar rat using Disodium 4,4’-diaminostilbene-2,2’-disulphonate.Test material was dissolved in water and administered by oral gavage route. All the animals were observed for 14 days .No mortality was observed in rats at dose 5000mg/kg bw .Hence LD50 was considered to be>5000mg/kg body weight. When rats were treated with Disodium 4,4’-diaminostilbene-2,2’-disulphonate (7336-20-1) orally.
Thus, based on the above studies and predictions on sodium 2-[(4-aminophenyl) amino]-5-nitrobenzene-1-sulfonate (14846-08-3) and its read across substances, it can be concluded that LD50 value is 5072 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation sodium 2-[(4-aminophenyl) amino]-5-nitrobenzene-1-sulfonate (14846-08-3) can be “Not classified” for acute oral toxicity.
Justification for classification or non-classification
Thus, comparing this value with the criteria of CLP regulation sodium 2-[(4-aminophenyl) amino]-5-nitrobenzene-1-sulfonate (14846-08-3) can be “Not classified” for acute oral toxicity.
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