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EC number: 246-758-8 | CAS number: 25251-42-7
- 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 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid 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 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid 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: 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid
Molecular formula: C16H13NO7S2
Molecular weight: 395.4107 g/mol
Smiles Notation: c1cc(cc(c1)S(=O)(=O)O)Nc2ccc3cc(cc(c3c2)O)S(=O)(=O)O
InChI: 1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)
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:
- clipped
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 0.5g
- Duration of treatment / exposure:
- 4 hours
- Observation period:
- 4, 24 and 48 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:
- 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was estimated to be not irritating to the skin of New Zealand White rabbits.
- Executive summary:
The dermal irritation potential of 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid 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 7 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and "m" )
and ("n"
and (
not "o")
)
)
and "p" )
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and "x" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aromatic amine OR Aryl OR Fused
carbocyclic aromatic OR Naphtalene OR Phenol OR Sulfonic acid by Organic
Functional groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aromatic amine OR Aryl OR Fused
carbocyclic aromatic OR Naphtalene OR Overlapping groups OR Phenol OR
Sulfonic acid by Organic Functional groups (nested) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aromatic Carbon [C]
OR Hydroxy, aromatic attach [-OH] OR Hydroxy, sulfur attach [-OH] OR
Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or tree
olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Oxygen, one
aromatic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfinic acid
[-S(=O)OH] 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 Amine OR Aromatic compound OR
Hydroxy compound OR Phenol OR Secondary amine OR Secondary aromatic
amine OR Sulfonic acid OR Sulfonic acid derivative by Organic functional
groups, Norbert Haider (checkmol) 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 AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines 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-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 >> Radical mechanism via
ROS formation (indirect) 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 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 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 >> SN2 at an activated carbon atom OR SN2 >> SN2 at
an activated carbon atom >> Quinoline Derivatives by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as 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 Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR
Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Hydroquinones OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Polycyclic
(PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition OR
SN1 OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation
>> Tertiary aromatic amine by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> (Thio)Acyl and (thio)carbamoyl halides and
cyanides OR Michael Addition OR Michael Addition >> Michael addition on
conjugated systems with electron withdrawing group OR Michael Addition
>> Michael addition on conjugated systems with electron withdrawing
group >> alpha,beta-Carbonyl compounds with polarized double bonds OR
Michael Addition >> Polarised Alkenes OR Michael Addition >> Polarised
Alkenes >> Polarised Alkene - alkenyl pyridines, pyrazines, pyrimidines
or triazines OR Nucleophilic addition OR Nucleophilic addition >>
Addition to carbon-hetero double bonds OR Nucleophilic addition >>
Addition to carbon-hetero double bonds >> Ketones by Protein binding by
OASIS v1.3
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Ac-SN2 OR Ac-SN2 >> Acylation
involving an activated (glucuronidated) sufonamide group OR Ac-SN2 >>
Acylation involving an activated (glucuronidated) sufonamide group >>
Arenesulphonamides OR AN2 OR AN2 >> Michael addition to the quinoid type
structures OR AN2 >> Michael addition to the quinoid type structures >>
N-Subsituted Aromatic Amines OR AN2 >> Michael-type addition to quinoid
structures OR AN2 >> Michael-type addition to quinoid structures >>
Phenols OR AN2 >> Nucleophilic addition at polarized N-functional double
bond OR AN2 >> Nucleophilic addition at polarized N-functional double
bond >> Arenesulphonamides OR AN2 >> Nucleophilic addition to
pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles OR
AN2 >> Nucleophilic addition to pyridonimine tautomer of
aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic Aromatic
Amines OR Radical mechanism OR Radical mechanism >> ROS generation and
direct attack of hydroxyl radical to the C8 position of nucleoside base
OR Radical mechanism >> ROS generation and direct attack of hydroxyl
radical to the C8 position of nucleoside base >> Heterocyclic Aromatic
Amines OR SE reaction (CYP450-activated heterocyclic amines) OR SE
reaction (CYP450-activated heterocyclic amines) >> Direct attack of
arylnitrenium cation to the C8 position of nucleoside base OR SE
reaction (CYP450-activated heterocyclic amines) >> Direct attack of
arylnitrenium cation to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines OR SR reaction (peroxidase-activated
heterocyclic amines) OR SR reaction (peroxidase-activated heterocyclic
amines) >> Direct attack of arylnitrenium radical to the C8 position of
nucleoside base OR SR reaction (peroxidase-activated heterocyclic
amines) >> Direct attack of arylnitrenium radical to the C8 position of
nucleoside base >> Heterocyclic Aromatic Amines by Protein binding
alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Aliphatic amines (Mucous membrane irritation)
Rank C OR Aromatic hydrocarbons (Liver enzyme induction) Rank C OR
Benzene/ Naphthalene sulfonic acids (Less susceptible) Rank C OR
Chlorphentermine (Hepatotoxicity) Alert OR Oxyphenistain
(Hepatotoxicity) Alert OR Phenols (Mucous membrane irritation) Rank C OR
Tamoxifen (Hepatotoxicity) Alert OR Thiocarbamates/Sulfides
(Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Amine AND Aromatic compound AND
Hydroxy compound AND Phenol AND Secondary amine AND Secondary aromatic
amine AND Sulfonic acid AND Sulfonic acid derivative by Organic
functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Halogens OR Metalloids by Groups
of elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as 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: "t"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P by
Chemical elements
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Known precedent reproductive and
developmental toxic potential OR Toluene and small alkyl toluene
derivatives (8a) by DART scheme v.1.0
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.611
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.801
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: 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid
Molecular formula: C16H13NO7S2
Molecular weight: 395.4107 g/mol
Smiles Notation: c1cc(cc(c1)S(=O)(=O)O)Nc2ccc3cc(cc(c3c2)O)S(=O)(=O)O
InChI: 1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)
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:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 0.1 g
- Duration of treatment / exposure:
- 24 hours
- Observation period (in vivo):
- 24,48,72 hours
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 3
- 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:
- 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was estimated to be not irritating to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid 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") and("e" and(not "f")) ) and("g" and(not "h")) ) and("i" and(not
"j")) ) and "k") and "l") and("m" and(not "n")) ) and "o") and("p"
and(not "q")) ) and("r" and(not "s")) ) and "t") and("u" and "v") )
Domain logical expression index: "a"
Referential boundary:The target chemical should be classified
as Aromatic amine OR Aryl OR Fused carbocyclic aromatic OR Naphtalene OR
Phenol OR Sulfonic acid by Organic Functional groups ONLY
Domain logical expression index: "b"
Referential boundary:The target chemical should be classified
as Aromatic amine OR Aryl OR Fused carbocyclic aromatic OR Naphtalene OR
Overlapping groups OR Phenol OR Sulfonic acid by Organic Functional
groups (nested) ONLY
Domain logical expression index: "c"
Referential boundary:The target chemical should be classified
as Alcohol, olefinic attach [-OH] OR Aliphatic Nitrogen, two aromatic
attach [-N-] OR Aromatic Carbon [C] OR Hydroxy, aromatic attach [-OH] OR
Hydroxy, sulfur attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O)
OR Nitrogen, two or tree olefinic attach [>N-] OR Olefinic carbon [=CH-
or =C<] OR Oxygen, one aromatic attach [-O-] OR Suflur {v+4} or {v+6} OR
Sulfinic acid [-S(=O)OH] 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 Amine OR Aromatic compound OR Hydroxy compound OR Phenol OR Secondary
amine OR Secondary aromatic amine OR Sulfonic acid OR Sulfonic acid
derivative by Organic functional groups, Norbert Haider (checkmol) 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 AN2 OR AN2 >> Michael-type addition, quinoid structures OR AN2 >>
Michael-type addition, quinoid structures >> Quinoneimines 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-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
>> Radical mechanism via ROS formation (indirect) 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 >>
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 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Quinoline Derivatives OR SN2 >> SN2 at an activated carbon
atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives
by DNA binding by OASIS v.1.3
Domain logical expression index: "g"
Referential boundary:The target chemical should be classified
as No alert found by DNA binding by OECD
Domain logical expression index: "h"
Referential boundary:The target chemical should be classified
as 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
Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Arenes OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >> Hydroquinones by
DNA binding by OECD
Domain logical expression index: "i"
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: "j"
Referential boundary:The target chemical should be classified
as 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: "k"
Referential boundary:The target chemical should be classified
as Class 5 (Not possible to classify according to these rules) by Acute
aquatic toxicity classification by Verhaar (Modified) ONLY
Domain logical expression index: "l"
Referential boundary:The target chemical should be classified
as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY
Domain logical expression index: "m"
Referential boundary:The target chemical should be classified
as Inclusion rules not met by Eye irritation/corrosion Inclusion rules
by BfR
Domain logical expression index: "n"
Referential boundary:The target chemical should be classified
as Organic sulphonic salts by Eye irritation/corrosion Inclusion rules
by BfR
Domain logical expression index: "o"
Referential boundary:The target chemical should be classified
as Bioavailable by Lipinski Rule Oasis ONLY
Domain logical expression index: "p"
Referential boundary:The target chemical should be classified
as Non-Metals by Groups of elements
Domain logical expression index: "q"
Referential boundary:The target chemical should be classified
as Metalloids by Groups of elements
Domain logical expression index: "r"
Referential boundary:The target chemical should be classified
as 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: "s"
Referential boundary:The target chemical should be classified
as Group 15 - Phosphorus P by Chemical elements
Domain logical expression index: "t"
Similarity boundary:Target:
Oc1cc(S(O)(=O)=O)cc2ccc(Nc3cccc(S(O)(=O)=O)c3)cc12
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "u"
Parametric boundary:The target chemical should have a value
of log Kow which is >= -0.264
Domain logical expression index: "v"
Parametric boundary:The target chemical should have a value
of log Kow which is <= 3.32
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, 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid 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 functionally similar read across substances, 7-Amino-4-hydroxy-2-naphthalenesulfonic acid [CAS: 87 -02-5] and 6-Amino-4-hydroxy-2-naphthalene-6-sulfonic acid [CAS: 90-51-7]. 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 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid. 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was not irritating to the skin of New Zealand White rabbits.
Skin irritation effects were also estimated by four different models i.e, Battery, Leadscope, SciQSAR and CASE Ultra used within Danish QSAR database for 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid. Based on estimation, no severe skin irritation effects were known when 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was exposed to rabbit skin. Hence, 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid can be considered not irritating to skin.
Both the estimated results are in agreement with each other, suggesting that 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid is not irritating to skin.
These studies are also supported by the experimental study summarized in Chemosphere. Vol. 28, No. 12, pp. 2203.2236, 1994, for the functionally similar read across substance, 7 -Amino-4-hydroxy-2-naphthalenesulfonic acid [CAS: 87-02-5]. 500 mg 7-amino-4-hydroxy-2-naphthalenesulfonic acid (I acid) was applied to the inner surface of the ears of 2 rabbits. 7 -amino-4-hydroxy-2-naphthalenesulfonic acid (I acid) was applied under an adhesive dressing for 24 hours to the skin of male and Female New Zealand white rabbits. At the end of the exposure period, the test substance was washed off with water and soap/vegetable oil. The observation period was 7 days. No signs of irritation were observed after 7 days.
Hence, 7-amino-4-hydroxy-2-naphthalenesulfonic acid can be considered not irritating to rabbit skin.
These studies are also supported by the experimental study summarized in Chemosphere. Vol. 28, No. 12, pp. 2203.2236, 1994, for the functionally similar read across substance, 6 -Amino-4-hydroxy-2-naphthalene-6-sulfonic acid [CAS: 90-51-7]. 500 mg 6-Amino-4-hydroxy-2-naphthalene-6-sulfonic acid was applied to the inner surface of the ears of 2 rabbits. 6 -Amino-4-hydroxy-2-naphthalene-6-sulfonic acid was applied under an adhesive dressing for 24 hours to the skin of male and Female New Zealand white rabbits. At the end of the exposure period, the test substance was washed off with water and soap/vegetable oil. The observation period was 7 days. No skin irritation was observed after 7 days.
Hence, 6-Amino-4-hydroxy-2-naphthalene-6-sulfonic acid can be considered not-irritating to rabbit skin.
Based on the available data for the target and read across substances and applying the weight of evidence approach, 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid 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, 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid 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 functionally similar read across substances, 7-Amino-4-hydroxy-2-naphthalenesulfonic acid [CAS: 87 -02-5] and 6-Amino-4-hydroxy-2-naphthalene-6-sulfonic acid [CAS: 90-51-7]. 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 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid. 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid was not irritating to the eyes of New Zealand White rabbits.
This result is supported by the experimental study summarized in Chemosphere. Vol. 28, No. 12, pp. 2203.2236, 1994, for the functionally similar read across substance, 7-Amino-4 -hydroxy-2-naphthalenesulfonic acid [CAS: 87-02-5]. 50 mg 7-amino-4-hydroxy-2-naphthalenesulfonic acid (I acid) was instilled into the conjunctival sac of 2 New Zealand white rabbits and observed for signs of irritation. The animals were observed for 7 days. No eye irritation was observed after 7 days. Hence, 7 -amino-4 -hydroxy-2 -naphthalenesulfonic acid can be considered not irritating to rabbit eyes.
These results are also supported by the experimental study summarized in BG Chemie InfoCenter, TOXIKOLOGISCHE BEWERTUNGEN; TOXICOLOGICAL EVALUATION last updated: 06/2000; for the functionally similar read across substance, 6-Amino-4-hydroxy-2-naphthalene-6-sulfonic acid [CAS: 90-51-7]. 50 mg of test chemical was instilled into the conjunctival sac of 2 New Zealand White rabbits. One hour after application, slight reddening was observed, which cleared up completely after 3 days. Since the observed effects were fully reversible, 6-Amino-4-hydroxy-2-naphthalene-6-sulfonic acid was considered to be not irritating to rabbit eyes.
Based on the available data for the target and read across substances and applying the weight of evidence approach, 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid 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 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid indicate that it is not likely to any cause irritation to skin and eyes.
Hence, 4-hydroxy-6-(3-sulphoanilino)naphthalene-2-sulphonic acid can be classified under the category “Not Classified” as per CLP regulation.
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