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EC number: 201-719-4 | CAS number: 87-03-6
- 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
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- 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 3.4 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid
- Molecular formula: C20H15NO8S2
- Molecular weight: 461.47 g/mol
- Smiles notation: O=S(=O)(O)c1cc(O)c2c(cc(Nc3ccc4c(cc(S(=O)(=O)O)cc4O)c3)cc2)c1
- InChl: 1S/C20H15NO8S2/c22-19-9-15(30(24,25)26)7-11-5-13(1-3-17(11)19)21-14-2-4-18-12(6-14)8-16(10-20(18)23)31(27,28)29/h1-10,21-23H,(H,24,25,26)(H,27,28,29)
- Substance type: Organic
- Physical state: Solid - Species:
- guinea pig
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals and environmental conditions:
- not specified
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- No data available
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- 72 hours
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- 20
- Details on study design:
- No data available
- Challenge controls:
- No data available
- Reading:
- 1st reading
- Hours after challenge:
- 72
- Group:
- test chemical
- Dose level:
- No data available
- No. with + reactions:
- 0
- Total no. in group:
- 20
- Clinical observations:
- No skin sensitization was observed.
- Remarks on result:
- no indication of skin sensitisation
- Cellular proliferation data / Observations:
- No skin sensitization was observed.
- Interpretation of results:
- other: Not sensitizing
- Conclusions:
- The substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No: 87-03-6) was estimated to be not sensitising to the skin of guinea pigs. Based on the estimated result4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No: 87-03-6) failed to induce skin sanitization effects and hence is considered to be not sensitizing to guinea pigs.
- Executive summary:
The skin sensitization potential of4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No: 87-03-6) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No: 87-03-6) was estimated to be not sensitising to the skin of guinea pigs. Based on the estimated result4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No: 87-03-6) failed to induce skin sanitization effects and hence is considered to be not sensitizing to guinea pigs and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest 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 ("l"
and (
not "m")
)
)
and "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and "t" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Very strong binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael-type
addition to quinoid structures AND AN2 >> Michael-type addition to
quinoid structures >> N-Substituted Aromatic Amines AND AN2 >>
Michael-type addition to quinoid structures >> Substituted Phenols by
Protein binding by OASIS v1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Class 2 (less inert compounds)
by Acute aquatic toxicity classification by Verhaar (Modified)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Phenols, Poly by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation OR AN2 >> Schiff
base formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine
Side Chain OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Nitroaromatics OR Non-covalent interaction >> DNA
intercalation >> Fused-Ring Primary Aromatic Amines OR Radical OR
Radical >> Generation of ROS by glutathione depletion (indirect) OR
Radical >> Generation of ROS by glutathione depletion (indirect) >>
Haloalkanes Containing Heteroatom OR Radical >> Radical mechanism via
ROS formation (indirect) 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) >>
Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via
ROS formation (indirect) >> Nitroarenes with Other Active Groups OR
Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring
Substituted Primary Aromatic Amines OR SN1 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 >> Fused-Ring Primary Aromatic Amines OR SN1 >>
Nucleophilic attack after nitrenium ion formation OR SN1 >> Nucleophilic
attack after nitrenium ion formation >> Single-Ring Substituted Primary
Aromatic Amines OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Fused-Ring Nitroaromatics OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroarenes with Other Active Groups OR SN2 OR SN2 >> Acylation
involving a leaving group after metabolic activation OR SN2 >> Acylation
involving a leaving group after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Alkylation, direct acting epoxides
and related OR SN2 >> Alkylation, direct acting epoxides and related >>
Epoxides and Aziridines OR SN2 >> Alkylation, nucleophilic substitution
at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at
sp3-carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR
SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol
(glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3
carbon atom after thiol (glutathione) conjugation >> Geminal
Polyhaloalkane 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.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael-type
addition to quinoid structures AND AN2 >> Michael-type addition to
quinoid structures >> N-Substituted Aromatic Amines AND AN2 >>
Michael-type addition to quinoid structures >> Substituted Phenols by
Protein binding by OASIS v1.4
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Acylation involving an activated (glucuronidated) carboxamide group OR
Acylation >> Acylation involving an activated (glucuronidated)
carboxamide group >> Carboxylic Acid Amides OR Acylation >> Acylation
involving an activated (glucuronidated) ester group OR Acylation >>
Acylation involving an activated (glucuronidated) ester group >>
Arenecarboxylic Acid Esters OR Acylation >> Direct acylation involving a
leaving group OR Acylation >> Direct acylation involving a leaving group
>> Carboxylic Acid Amides OR Acylation >> Ester aminolysis OR Acylation
>> Ester aminolysis >> Amides OR Acylation >> Ester aminolysis or
thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated
aryl esters OR AN2 >> Michael addition to activated double bonds OR AN2
>> Michael addition to activated double bonds >> alpha,beta-Unsaturated
Carbonyls and Related Compounds OR AN2 >> Michael-type addition to
quinoid structures >> Carboxylic Acid Amides OR AN2 >> Michael-type
addition to quinoid structures >> Substituted Anilines OR No alert
found OR Schiff base formation OR Schiff base formation >> Direct acting
Schiff base formers OR Schiff base formation >> Direct acting Schiff
base formers >> 1,2-Dicarbonyls and 1,3-Dicarbonyls OR Schiff base
formation >> Schiff base formation with carbonyl compounds OR Schiff
base formation >> Schiff base formation with carbonyl compounds >>
Aromatic carbonyl compounds OR SNAr OR SNAr >> Nucleophilic aromatic
substitution on activated aryl and heteroaryl compounds OR SNAr >>
Nucleophilic aromatic substitution on activated aryl and heteroaryl
compounds >> Activated aryl and heteroaryl compounds by Protein binding
by OASIS v1.4
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 Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates by Protein binding by OECD
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 Non-Metals by Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "n"
Similarity
boundary:Target:
Oc1cc(S(O)(=O)=O)cc2cc(Nc3ccc4c(c3)cc(S(O)(=O)=O)cc4O)ccc12
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Chlorphentermine
(Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Aromatic amine AND Aryl AND
Fused carbocyclic aromatic AND Naphtalene AND Phenol AND Sulfonic acid
by Organic Functional groups
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Alkoxy by Organic Functional
groups
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.0563
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.72
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Various studieshas been investigated for the test chemical4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No: 87-03-6)to observe the potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs and mice for target chemical4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No: 87-03-6) and its structurally similar read across substancesResorcinol (CAS No: 108-46-3) and 2-biphenylol (CAS no: 90-43-7).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
The skin sensitization potential of4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No: 87-03-6) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No: 87-03-6) was estimated to be not sensitising to the skin of guinea pigs. Based on the estimated result4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No: 87-03-6) failed to induce skin sanitization effects and hence is considered to be not sensitizing to guinea pigs.
The D. A. BASKETTR, E. W. SCHOLES et al. { Food and Chemical Toxicology Vol. 32. No. 6. pp. 543-547. 1994} conducted the Local Lymph Node Assay (LLNA) on Female mice for read across substance Resorcinol (CAS No: 108-46-3). The LLNA was conducted on groups of CBA/Ca mice (8-12 weeks of age) by mean of topical application of chemical on the dorsum of both ears at a dose of 25µl of one of three concentrations (5%, 10% and 25%)of the test chemical. 5 days after the first topical application, all mice were injected iv with 250µl phosphate buffered saline (PBS) containing 20µCi of [3H]methyl thymidine (3HTdR) .The mice were killed 5 hr later and the draining auricular lymph nodes excised and pooled for each experimental group. A single cell suspension of lymph node cells (LNC) was prepared by gentle disaggregation through 200 mesh stainless steel gauze. Pooled LNC were pelleted by centrifugation at 190g for 10 min, washed twice with 10 ml PBS and resuspended in 3 ml 5% trichloroacetic acid (TCA). After incubation overnight at 4°C, the precipitate was recovered by centrifugation, resuspended in 1 ml 5% TCA and transferred to 10 ml scintillation fluid. Incorporation of3HTdR was measured by p-scintillation counting. The proliferative response of LNC was expressed as mean radioactive disintegrations per minute per lymph node (dpm/node for each experimental group and as the ratio of3HTdR incorporation into LNC of test nodes relative to control nodes [test: control (T:C) ratio]. A chemical was regarded as a sensitizer in the LLNA if at least one concentration resulted in a T:C ratio of 3 or greater and the data were not incompatible with a biological dose response. The test: control (T:C) ratios were 2.2, 2.2 and 2.7 at concentration of 5%, 10% and 25% respectively. Since the resulted test: control (T:C) ratio was less than 3 at each concentration, the chemical Resorcinol (CAS No: 108-46-3) was considered to be not sensitizing in Local Lymph Node Assay (LLNA).
The above results were further supported by the Buehler test reported by the European Commission (EC) - Scientific Committee on Consumer Safety (SCCS) { European Commission (EC) - Scientific Committee on Consumer Safety (SCCS); 25 June 2015} in ten Hartley Albino Guinea Pigs performed read across chemical 2-biphenylol (CAS no: 90-43-7) in accordance withOECD Guideline 406 (Skin Sensitisation).In induction, the 400mg (0.4 g) of2-biphenylolmoistened with 0.2 ml water was applied to a clipped area of the animals’ left side in Hill top chambers and left in place for 6 hr. The procedure was repeated once weekly for three consecutive weeks. After two weeks, animals were challenged a 7.5 % suspension of test material in distilled water was applied to the right side of the animals for 6 hr. Application sites were observed for sensitization response 24 and 48 hr after challenge application. Challenge application with the positive control caused slight to moderate erythema in 9 of 10 animals. The chemical did not induce any skin sensitization reaction in treated group. Therefore2-biphenylol (CAS no: 90-43-7)was considered to be not sensitizing to the skin ofHartley Albino Guinea Pigs.
Thus on the basis of available data for thetarget chemical4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No: 87-03-6) and its structurally similar read across substances Resorcinol (CAS No: 108-46-3) and 2-biphenylol (CAS no: 90-43-7),it can be concluded thatchemical 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No: 87-03-6) is unable to cause skin sensitization and considered as non-skin sensitizer. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
The skin sensitization potential of test substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No: 87-03-6) and its structurally similar read across substances Resorcinol (CAS No: 108-46-3) and 2-biphenylol (CAS no: 90-43-7) were observed in various studies. From the results obtained from these studies it is concluded that the chemical 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS No: 87-03-6) is not likely to cause skin sensitization and hence can be classified as non-skin sensitizer.
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