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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
Skin Irritation:
The dermal irritation potential of sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Eye Irritation:
The ocular irritation potential of sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- 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:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- 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: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- occlusive
- Preparation of test site:
- abraded
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 0.5 ml
- Duration of treatment / exposure:
- single application
- Observation period:
- 24 and 72 hours
- Number of animals:
- 6
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- no irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate was estimated to be not irritating to the skin of New Zealand White rabbits
- Executive summary:
The dermal irritation potential of sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode 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 (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and "m" )
and "n" )
and "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and "s" )
)
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 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 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
>> 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 >>
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 after P450-mediated metabolic activation OR SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR
SN2 >> Direct acting epoxides formed after metabolic activation OR SN2
>> Direct acting epoxides formed after metabolic activation >> Quinoline
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 an activated carbon atom OR SN2 >> SN2 at an
activated carbon atom >> Quinoline Derivatives 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 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 Alkaline Earth OR Halogens OR
Metalloids OR Metals OR Rare Earth OR Transition Metals by Groups of
elements
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 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 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: "n"
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: "o"
Similarity
boundary:Target:
Nc1ccc(Nc2ccc(N(=O)=O)cc2S(=O)(=O)O{-}.[Na]{+})cc1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Benzene/ Naphthalene sulfonic
acids (Less susceptible) Rank C by Repeated dose (HESS)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Not categorized by Repeated dose (HESS)
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -3.99
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -1.5
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vivo
- 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:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- 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: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 0.1 ml
- Duration of treatment / exposure:
- single exposure
- Observation period (in vivo):
- 72 hours
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 8
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate was estimated to be not irritating to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode 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 (
not "i")
)
)
and "j" )
and ("k"
and (
not "l")
)
)
and "m" )
and "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and "r" )
)
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 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 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-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 >> 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 >> 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 >> 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 >>
Direct acting epoxides formed after metabolic activation OR SN2 >>
Direct acting epoxides formed after metabolic activation >> Quinoline
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 an activated carbon atom OR SN2 >> SN2 at an
activated carbon atom >> Quinoline Derivatives 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 Not possible to classify
according to these rules (GSH) by Protein binding potency
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Highly reactive (GSH) OR Highly
reactive (GSH) >> 3-Alken-2-ones (MA) OR Moderately reactive (GSH) OR
Moderately reactive (GSH) >> 2-Vinylpyridine (MA) OR Moderately reactive
(GSH) >> Substituted 1-Alken-3-ones (MA) by Protein binding potency
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alkaline Earth OR Halogens OR
Metalloids OR Metals OR Rare Earth OR Transition Metals by Groups of
elements
Domain
logical expression index: "m"
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: "n"
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: "o"
Referential
boundary: The
target chemical should be classified as Benzene/ Naphthalene sulfonic
acids (Less susceptible) Rank C by Repeated dose (HESS)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Nitrobenzenes (Hemolytic anemia with
methemoglobinemia) Rank A OR Nitrobenzenes (Hepatotoxicity) Rank C OR
Nitrobenzenes (Testicular toxicity) Rank C OR Not categorized by
Repeated dose (HESS)
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -3.99
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -1.5
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
In different studies, sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its structurally related read across substances, 4-nitro-4’-aminodiphenylamine-2 -sulfonic acid [CAS: 91-29-2] and Disodium 4,4’–diaminostilbene–2,2’–disulphonate[CAS: 7336-20-1]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate. Sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate was not irritating to New Zealand White rabbit skin.
This result is supported by the experimental study summarized in GESTIS SUBSTANCE Database (information system in hazardous substance of the Berufsgenossenscheftn), 2017; for the structurally related read across substance, 4-nitro-4’-aminodiphenylamine-2-sulfonic acid [CAS: 91-29-2]. The study was conducted in accordance with OECD guideline No. 404. The animals were subjected to a single 4- hour exposure to 500 mg of the test substance, mixed into a paste with water and applied semi-occlusively to the mechanically depilated skin of the flanks. The findings were scored after 1, 24, 48 and 72 hours as well as 7 days in accordance with the Draize method. The average irritation scores according to the Draize scoring for erythema and oedema were 0.0.
Hence, 4-nitro-4’-aminodiphenylamine-2-sulfonic acid (CAS No:91-29-2) was considered to be not irritating to skin of female albino rabbits.
The above results are also supported by the experimental study summarized in SCREENING-LEVEL HAZARD CHARACTERIZATION Stilbene Fluorescent Brightener Intermediates U.S. Environmental Protection Agency Hazard Characterization Document, March 2012; for the structurally related read across substance, 4,4’–diaminostilbene–2,2’–disulphonate[CAS: 7336-20-1]. 500mg of the test chemical in water was applied to the skin of 3 male New Zealand White rabbits for 4 hours and observed for 7 days. The Draize scoring method was used. All scores were zero, with the exception of one (barely perceptible erythema) at 24 hours. The average irritation indices were 0, 0.3 and 0 in the three animals.
Since the animals failed to produced any irritation effects, disodium 4, 4’–diaminostilbene–2, 2’–disulphonate(CAS No: -7336–20–1) was considered to be non irritant on rabbit’s skin.
Based on the available data for the target and read across substances and applying the weight of evidence approach, sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1 -sulfonate can be considered to be not irritating to skin.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Eye Irritation:
In different studies, sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate has been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its structurally related read across substances, 4-nitro-4’-aminodiphenylamine-2 -sulfonic acid [CAS: 91-29-2] and Disodium 4,4’–diaminostilbene–2,2’–disulphonate[CAS: 7336-20-1]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate. Sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate was not irritating to New Zealand White rabbit eyes.
This result is supported by the experimental study summarized in GESTIS SUBSTANCE Database (information system in hazardous substance of the Berufsgenossenscheftn), 2017; for the structurally related read across substance, 4-nitro-4’-aminodiphenylamine-2-sulfonic acid [CAS: 91-29-2]. The study was performed in accordance with OECD guideline 405. About 100 μl of 4-nitro-4’-aminodiphenylamine-2-sulfonic acid was placed into the conjunctival sac of each rabbits and the results were recorded for 3 days. Slight reddening in only one of 6 animals was observed but this was reversible after 3 days.
Since the observed eye effects were fully reversible within 3 days ,the test chemical 4-nitro-4’-aminodiphenylamine-2-sulfonic acid (CAS No:91-29-2) was considered to be not irritating to rabbits’ eye.
The above results are also supported by the experimental study summarized in SCREENING-LEVEL HAZARD CHARACTERIZATION Stilbene Fluorescent Brightener Intermediates U.S. Environmental Protection Agency Hazard Characterization Document, March 2012; for the structurally related read across substance, 4,4’–diaminostilbene–2,2’–disulphonate[CAS: 7336-20-1]. 3 male New Zealand White rabbits received an ocular administration of 39 mg of disodium 4,4’-diaminostilbene-2,2’-disulphonate in one eye and were observed for 7 days following dosing. The treated eye was rinsed 24 hours following exposure. The untreated eye served as control. A conjunctival redness score of two (diffuse, crimson color, individual vessels not easily discernible) was observed in one rabbit at 1 hour and a conjunctival redness score of one (some blood vessels definitely hyperemic) was observed at 1 hour in the other two rabbits. Swelling score of one was observed in all rabbits after 1 hour of observation. All other scores were zero.
Disodium 4,4’-diaminostilbene-2,2’-disulphonate was not irritating to rabbit eyes in this assay.
Based on the available data for the target and read across substances and applying the weight of evidence approach, sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1 -sulfonate can be considered to be not irritating to eyes.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Justification for classification or non-classification
Available studies for sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate indicate that it is not likely to cause any irritation to eyes and skin. Hence,sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate can be classified under the category “Not Classified” as per CLP regulation.
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