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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
The skin sensitization potential of 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (25251-42-7)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances of 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (25251-42-7)was predicted to be not sensitizing to the skin of male Dunkin-Hartley guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation
- Remarks:
- 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: As mentioned below
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3, 2017
- GLP compliance:
- not specified
- Type of study:
- Buehler test
- Justification for non-LLNA method:
- No data available
- Specific details on test material used for the study:
- - Name (IUPAC): 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic 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
- InChl : 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: light grey coloured crystalline solid - Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- male
- Details on test animals and environmental conditions:
- No data available
- No. of animals per dose:
- 12
- Details on study design:
- No data available
- Challenge controls:
- No data available
- Positive control substance(s):
- not specified
- Statistics:
- No data available
- Positive control results:
- No data available
- Reading:
- 1st reading
- Group:
- test chemical
- Dose level:
- 0.5g
- No. with + reactions:
- 0
- Total no. in group:
- 12
- Clinical observations:
- No skin sensitization reaction was observed
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: not sensitizing
- Conclusions:
- The skin sensitization potential of 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (25251-42-7) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances of 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (25251-42-7)was predicted to be not sensitizing to the skin of male Dunkin-Hartley guinea pig.
- Executive summary:
The skin sensitization potential of 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (25251-42-7)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances of 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (25251-42-7)was predicted to be not sensitizing to the skin of male Dunkin-Hartley guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest 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 (
not "l")
)
)
and "m" )
and ("n"
and (
not "o")
)
)
and "p" )
and ("q"
and "r" )
)
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
>> Secondary aromatic amine 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 OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes
>> Polarised alkene - ketones OR Michael addition >> Polarised Alkenes
>> Polarised alkene - pyridines by Protein binding by OECD
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CNS Surface Tension > 62
mN/m AND Group All Melting Point > 200 C AND Group CNS log Kow < 0.5 AND
Group CNS Melting Point > 120 C AND Group CNS Melting Point > 50 C by
Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m OR (!Undefined)Group CN Lipid Solubility < 0.4 g/kg OR
Exclusion rules not met OR Group All log Kow > 9 OR Group C Aqueous
Solubility < 0.0001 g/L OR Group C Melting Point > 55 C OR Group C
Molecular Weight > 350 g/mol OR Group C Vapour Pressure < 0.0001 Pa OR
Group CN Aqueous Solubility < 0.0001 g/L OR Group CN Aqueous Solubility
< 0.1 g/L OR Group CN log Kow > 4.5 OR Group CN log Kow > 5.5 OR Group
CN Melting Point > 180 C OR Group CN Molecular Weight > 290 g/mol OR
Group CN Molecular Weight > 540 g/mol OR Group CN Vapour Pressure <
0.001 Pa by Skin irritation/corrosion Exclusion rules by BfR
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 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: "o"
Referential
boundary: The
target chemical should be classified as Group 14 - Metalloids Si,Ge OR
Group 15 - Phosphorus P by Chemical elements
Domain
logical expression index: "p"
Similarity
boundary:Target:
Oc1cc(S(O)(=O)=O)cc2ccc(Nc3cccc(S(O)(=O)=O)c3)cc12
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.39
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.72
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
- Additional information:
Skin sensitizaton
In different studies, 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (25251-42-7) has been investigated for potential of skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pig for target chemical, 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (25251-42-7) and its structurally similar read across substances Methanesulfonic Acid (75-75-2),toluene–4–sulphonic acid (104-15-4) and 2-Dodecylbenzenesulfonic acid (85536-14-7) ,the predicted data using the OECD QSAR toolbox has also been compared with the experimental data of read across.
The skin sensitization potential of 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (25251-42-7)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances of 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (25251-42-7)was predicted to be not sensitizing to the skin of male Dunkin-Hartley guinea pig.
The experimental study conducted byUS EPA(High Production Volume Information System (HPVIS), 2003)to evaluate the skin sensitizing potential of read across substanceMethanesulfonic Acid (75-75-2).The skin sensitization study of Methanesulfonic Acid (75-75-2) was performed by Buehler test in 20Male and female Hartley guinea pigs.. An additional 10 animals served as the vehicle control group; a positive control group was not included in the study. Doses were selected on the bases of preliminary study. In induction phase, 3 induction given using concentration 0.3ml of 50 % test substance in water by epidermal open application for 6 hr at shoulder region on day 1,7 and 14.In challenge phase, 0.3 ml test substance of 25 % concentration in same vehicle used for challenge dose. Test material expose for 24hr on right flank.Evolution done 24hr after challenge application. 0: no reaction,±: slight, patch y erythema,1: slight but confluent or moderate, patchy erythema,2: moderate erythema,3: severe erythema with or without oedema as grading system used .No skin sensitizing reaction observed after challenge application. Hence it is considered that Methanesulfonic Acid (75-75-2) was performed by Buehler test was considered to be not skin sensitizing in guinea pig.
The experimental study conducted byEUROPEAN COMMISSION – European Chemicals Bureau (Iuclid dataset, EUROPEAN COMMISSION – European Chemicals Bureau, 2000)to evaluate the skin sensitizing potential of read across substance toluene–4–sulphonic acid (104-15-4).The skin sensitization study toluene–4–sulphonic acid (104-15-4) was performed on guinea pigs. No indication of skin sensitization was observed. Hence toluene–4–sulphonic acid(104-15-4) was considered to be not sensitizing in guinea pig.
The experimental study conducted byEUROPEAN COMMISSION – European Chemicals Bureau (Iuclid dataset, EUROPEAN COMMISSION – European Chemicals Bureau, 2000)to evaluate the skin sensitizing potential of read across substance 2-Dodecylbenzenesulfonic acid (85536-14-7).The skin sensitization study 2-Dodecylbenzenesulfonic acid (85536-14-7) was performed on guinea pigs. No indication of skin sensitization was observed. Hence 2-Dodecylbenzenesulfonic acid (85536-14-7) was considered to be not sensitizing on guinea pigs.
Thus based on the above predictions on4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (25251-42-7) as well as its read across and applying weight of evidence, it can be concluded that 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (25251-42-7) is not a skin sensitizer. Thus comparing the above studies with the criteria of CLP regulation, 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (25251-42-7) can be considered as not classified for skin sensitization.
Justification for classification or non-classification
Thus comparing the above studies with the criteria of CLP regulation, 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (25251-42-7) can be considered as not classified for skin sensitization.
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