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EC number: 205-080-2 | CAS number: 132-87-6
- 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
Skin sensitisation
Administrative data
- 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
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: Positive; Estimation for S M W N for CAS 132-87-6
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 017
- Bibliographic source:
- OECD QSAR
Materials and methods
Test guideline
- 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
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- Not specified.
Test material
- Reference substance name:
- 7-benzamido-4-hydroxynaphthalene-2-sulphonic acid
- EC Number:
- 205-080-2
- EC Name:
- 7-benzamido-4-hydroxynaphthalene-2-sulphonic acid
- Cas Number:
- 132-87-6
- Molecular formula:
- C17H13NO5S
- IUPAC Name:
- 7-benzamido-4-hydroxynaphthalene-2-sulphonic acid
- Test material form:
- solid
- Details on test material:
- - Name of test material: 7-(benzoylamino)-4-hydroxynaphthalene-2-sulfonic acid
- Molecular formula: C17H13NO5S
- Molecular weight: 343.3577 g/mole
- Smiles notation: c1ccc(cc1)C(=O)Nc2ccc3c(c2)cc(cc3O)S(=O)(=O)O
- InChl: 1S/C17H13NO5S/c19-16-10-14(24(21,22)23)9-12-8-13(6-7-15(12)16)18-17(20)11-4-2-1-3-5-11/h1-10,19H,(H,18,20)(H,21,22,23)
- Substance type: Organic
- Physical state: Solid
Constituent 1
- Specific details on test material used for the study:
- - Name of test material: 7-(benzoylamino)-4-hydroxynaphthalene-2-sulfonic acid
- Molecular formula: C17H13NO5S
- Molecular weight: 343.3577 g/mol
- Smiles notation: c1ccc(cc1)C(=O)Nc2ccc3c(c2)cc(cc3O)S(=O)(=O)O
- InChl: 1S/C17H13NO5S/c19-16-10-14(24(21,22)23)9-12-8-13(6-7-15(12)16)18-17(20)11-4-2-1-3-5-11/h1-10,19H,(H,18,20)(H,21,22,23)
- Substance type: Organic
- Physical state: Solid
In vivo test system
Test animals
- Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- female
- Details on test animals and environmental conditions:
- No data available.
Study design: in vivo (non-LLNA)
Induction
- Route:
- intradermal and epicutaneous
Challenge
- Route:
- epicutaneous, occlusive
- No. of animals per dose:
- 20 test group
- Details on study design:
- No data available.
- Challenge controls:
- No data available.
- Positive control substance(s):
- not specified
Study design: in vivo (LLNA)
- Statistics:
- No data available.
Results and discussion
In vivo (non-LLNA)
Results
- Reading:
- 1st reading
- Group:
- test chemical
- Clinical observations:
- Skin sensitization effect were observed.
- Remarks on result:
- positive indication of skin sensitisation
Any other information on results incl. tables
The
prediction was based on dataset comprised from the following
descriptors: "S M W N"
Estimation method: Takes highest mode value from the 8 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "c" or "d" or "e" or "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"
and "s" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction AND
Non-covalent interaction >> DNA intercalation AND Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
Side Chain by DNA binding by OASIS v.1.3
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Low reactive AND Low reactive >>
N-substituted aromatic amides by DPRA Cysteine peptide depletion
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Low reactive AND Low reactive >>
N-substituted aromatic amides by DPRA Lysine peptide depletion
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Strong binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >> Ester
aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein
binding by OASIS v1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Acylation Involving a Leaving group AND Acylation >> Direct
Acylation Involving a Leaving group >> Acetates by Protein binding by
OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Acylation Involving a Leaving group AND Acylation >> Direct
Acylation Involving a Leaving group >> Acetates by Protein binding by
OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation >> Direct Acylation
Involving a Leaving group >> Anhydrides OR Acylation >> Direct Acylation
Involving a Leaving group >> Azlactone OR Michael addition OR Michael
addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes
>> Polarised alkene - amides OR Michael addition >> Polarised Alkenes >>
Polarised alkene - esters OR Michael addition >> Polarised Alkenes >>
Polarised alkene - ketones OR Michael addition >> Quinones and
Quinone-type Chemicals OR Michael addition >> Quinones and Quinone-type
Chemicals >> Quinone-imine OR No alert found OR Schiff Base Formers OR
Schiff Base Formers >> Direct Acting Schiff Base Formers OR Schiff Base
Formers >> Direct Acting Schiff Base Formers >> Mono-carbonyls OR SN2 OR
SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3
carbon atom >> Allyl acetates and related chemicals by Protein 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) >> Substituted 1-Alken-3-ones (MA) by Protein
binding potency
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND Group All Melting Point > 200 C AND Group CNS
Melting Point > 200 C AND Group CNS Melting Point > 50 C by Eye
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg OR Group All Aqueous Solubility < 0.000005 g/L OR
Group All Aqueous Solubility < 0.00002 g/L OR Group All log Kow < -3.1
OR Group C Melting Point > 55 C OR Group CHal Melting Point > 65 C OR
Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group
CN Molecular Weight > 290 g/mol by Eye 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 Non-Metals by Groups of elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens by
Groups of elements
Domain
logical expression index: "p"
Similarity
boundary:Target:
Oc1cc(S(O)(=O)=O)cc2cc(NC(=O)c3ccccc3)ccc12
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Low (Class I) by Toxic hazard
classification by Cramer (with extensions) ONLY
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.49
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.08
Applicant's summary and conclusion
- Interpretation of results:
- other: Positive
- Conclusions:
- The skin sensitization potential of 7-(benzoylamino)-4-hydroxynaphthalene-2-sulfonic acid, (132-87-6) 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. 7-(benzoylamino)-4-hydroxynaphthalene-2-sulfonic acid, (132-87-6) was predicted to be sensitizing to the skin of female Dunkin-Hartley guinea pig
- Executive summary:
The skin sensitization potential of 7-(benzoylamino)-4-hydroxynaphthalene-2-sulfonic acid, (132-87-6) was estimatedby SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. 7-(benzoylamino)-4-hydroxynaphthalene-2-sulfonic acid, (132-87-6) was predicted to be sensitizing to the skin of female Dunkin-Hartley guinea pig
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