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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
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. sodium 2-[(4-aminophenyl)amino]-5- nitrobenzene sulfonate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- 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 version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Refer below principle
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3, 2017
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - Name of the test material: sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate
- IUPAC name: sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate
- Molecular formula: C12H11N3O5SNa
- Molecular Weight: 331.283 g/mol
- Substance type: Organic
- Smiles: c1cc(ccc1N)Nc2ccc(cc2S(=O)(=O)[O-])[N+](=O)[O-].[Na+] - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- No data
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation system
- Test concentrations with justification for top dose:
- No data
- Vehicle / solvent:
- No data
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Positive control substance:
- not specified
- Details on test system and experimental conditions:
- No data
- Rationale for test conditions:
- No data
- Evaluation criteria:
- Prediction is done considering a dose dependent increase in the number of revertants/plate
- Statistics:
- No data
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Additional information on results:
- No data
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. sodium 2-[(4-aminophenyl)amino]-5- nitrobenzene sulfonate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Gene mutation"
Estimation method: Takes highest mode 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 (
not "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 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 >> Flavonoids OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Carbamoylation after isocyanate
formation OR AN2 >> Carbamoylation after isocyanate formation >>
N-Hydroxylamines 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 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 >> Acridone, Thioxanthone, Xanthone and
Phenazine Derivatives OR Non-covalent interaction >> DNA intercalation
>> Amino Anthraquinones OR Non-covalent interaction >> DNA intercalation
>> Aminoacridine DNA Intercalators OR Non-covalent interaction >> DNA
intercalation >> Coumarins 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 Non-specific OR Non-specific >>
Incorporation into DNA/RNA, due to structural analogy with nucleoside
bases OR Non-specific >> Incorporation into DNA/RNA, due to
structural analogy with nucleoside bases >> Specific Imine and
Thione Derivatives OR Radical OR Radical >> Generation of reactive
oxygen species OR Radical >> Generation of reactive oxygen species >>
Thiols OR Radical >> Radical mechanism by ROS formation OR Radical >>
Radical mechanism by ROS formation >> Acridone, Thioxanthone, Xanthone
and Phenazine Derivatives 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) >> C-Nitroso Compounds OR Radical >> Radical
mechanism via ROS formation (indirect) >> Conjugated Nitro Compounds OR
Radical >> Radical mechanism via ROS formation (indirect) >> Coumarins
OR Radical >> Radical mechanism via ROS formation (indirect) >>
Flavonoids 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) >> Hydrazine Derivatives
OR Radical >> Radical mechanism via ROS formation (indirect) >>
N-Hydroxylamines OR Radical >> Radical mechanism via ROS formation
(indirect) >> Nitro Azoarenes 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 >> Radical mechanism via
ROS formation (indirect) >> Specific Imine and Thione Derivatives OR
Radical >> ROS formation after GSH depletion OR Radical >> ROS formation
after GSH depletion (indirect) OR Radical >> ROS formation after GSH
depletion (indirect) >> Quinoneimines 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 >> Nucleophilic attack after carbenium
ion formation OR SN1 >> Nucleophilic attack after carbenium ion
formation >> Acyclic Triazenes OR SN1 >> Nucleophilic attack after
carbenium ion formation >> N-Nitroso Compounds 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 >> N-Hydroxylamines 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 nitrenium and/or carbenium ion formation OR SN1 >>
Nucleophilic attack after nitrenium and/or carbenium ion formation >>
N-Nitroso Compounds OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Conjugated Nitro Compounds OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitro Azoarenes 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 SN1 >> Nucleophilic substitution
after glutathione-induced nitrenium ion formation OR SN1 >> Nucleophilic
substitution after glutathione-induced nitrenium ion formation >>
C-Nitroso Compounds OR SN1 >> Nucleophilic substitution on diazonium
ions OR SN1 >> Nucleophilic substitution on diazonium ions >> Specific
Imine and Thione Derivatives 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 P450-mediated metabolic activation OR SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR
SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2
>> Alkylation, nucleophilic substitution at sp3-carbon atom >>
Sulfonates and Sulfates OR SN2 >> Direct acting epoxides formed after
metabolic activation OR SN2 >> Direct acting epoxides formed after
metabolic activation >> Coumarins OR SN2 >> Direct acting epoxides
formed after metabolic activation >> Quinoline Derivatives OR SN2 >> DNA
alkylation OR SN2 >> DNA alkylation >> Alkylphosphates,
Alkylthiophosphates and Alkylphosphonates OR SN2 >> Nucleophilic
substitution after nitrite formation OR SN2 >> Nucleophilic substitution
after nitrite formation >> Nitroalkanes OR SN2 >> SN2 at an activated
carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline
Derivatives 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
Moderate binder, OH grooup 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 Strong binder, OH group OR Weak binder, NH2
group OR Weak binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Amine AND Anion AND Aromatic
compound AND Cation AND Nitro compound AND Primary amine AND Primary
aromatic amine AND Secondary amine AND Secondary aromatic amine AND
Sulfonic acid derivative by Organic functional groups, Norbert Haider
(checkmol) ONLY
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -3.99
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.765
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Gene mutation in vitro:
Prediction model based estimation and data from read across chemicals have been reviewed to determine the mutagenic nature of
sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate. The summary is as mentioned below:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. sodium 2-[(4-aminophenyl)amino]-5- nitrobenzene sulfonate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
In a study for structurally and functionally similar read across chemical by Zeiger et al (Environmental and Molecular Mutagenesis, 1988), Sodium arsanilate (RA CAS no 127 -85 -5; IUPAC name: sodium hydrogen (4-aminophenyl)arsonate) was studied for its ability to induce mutations in strains of Salmonella typhimurium. The test compound was dissolved in DMSO and was tested at concentration of 0, 1, 3, 10, 33, 67, 100, 333 or 666 µg/plate using Salmonella typhimurium TA100, TA1535, TA97 and TA98 in the presence and absence of 10 % and 30 % rat and hamster liver S9 metabolic activation system. Preincubation assay was performed with a preicubation for 20 mins. The plates were observed for histidine independence after 2 days incubation period. Concurrent solvent and positive controls were included in the study. Sodium arsanilate is not mutagenic to theSalmonella typhimurium TA100, TA1535, TA97 and TA98 in the presence and absence of rat and hamster liver S9 metabolic activation system.
Chung et al (Mutation Reasearch, 1978), performed gene toxicity in vitro study on the Salmonella typhimurium TA 1538 strain to evaluate the mutagenic effect of the structurally and functionally similar read across chemical sulphanilic acid (RA CAS no 121 -57 -3; IUPAC name: 4-Aminobenzenesulfonic acid). The test chemical was used at a concentration of 0 or 500 µg/ plate in the presence and absence of S9 metabolic activation system using the standard plate incorporation method. Sulphanilic acid did not induce mutation in Salmonella typhimurium TA 1538 strain with and without S9 metabolic activation system and hence it is not likely to classify as a gene mutant in vitro.
Based on the data available for the target chemical and its read across, sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate does not exhibit gene mutation in vitro.
Justification for classification or non-classification
Based on the data available for the target chemical and its read across, sodium 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonate (CAS no 14846 -08 -3) does not exhibit gene mutation in vitro.
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