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EC number: 224-909-9 | CAS number: 4548-53-2
- 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: in vivo (non-LLNA)
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Data is from QSAR Toolbox version 3.3
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: not sensitising; Estimation for Skin Sensitisation for CAS 4548-53-2
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 016
- Bibliographic source:
- SSS QSAR Prediction Team
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 406 (Skin Sensitisation)
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Type of study:
- other: Prediction is done using QSAR Toolbox version 3.3
Test material
- Reference substance name:
- Disodium 3-[(2,4-dimethyl-5-sulphonatophenyl)azo]-4-hydroxynaphthalene-1-sulphonate
- EC Number:
- 224-909-9
- EC Name:
- Disodium 3-[(2,4-dimethyl-5-sulphonatophenyl)azo]-4-hydroxynaphthalene-1-sulphonate
- Cas Number:
- 4548-53-2
- Molecular formula:
- C18H16N2O7S2.2Na
- IUPAC Name:
- disodium 3-[(2,4-dimethyl-5-sulfonatophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonate
- Reference substance name:
- Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonate
- IUPAC Name:
- Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonate
- Details on test material:
- - Name of test material: Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonate- Molecular formula: C18H14N2O7S2.2Na- Molecular weight: 480.4276 gm/mol- Smiles notation (if other than submission substance): [Na+].[Na+].Cc1cc(C)c(cc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)[O-])S(=O)(=O)[O-]- InChl (if other than submission substance): 1S/C18H16N2O7S2.2Na/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;- Structural formula attached as image file: No data available- Substance type: Organic- Physical state: Solid
Constituent 1
Constituent 2
In vivo test system
Test animals
- Species:
- human
- Strain:
- not specified
- Sex:
- not specified
Study design: in vivo (non-LLNA)
Inductionopen allclose all
- Route:
- epicutaneous, occlusive
- Vehicle:
- no data
- Concentration / amount:
- no data
Challengeopen allclose all
- Route:
- epicutaneous, occlusive
- Vehicle:
- no data
- Concentration / amount:
- no data
- No. of animals per dose:
- 25 Subjects
- Details on study design:
- no data
- Challenge controls:
- no data
- Positive control substance(s):
- not specified
Results and discussion
In vivo (non-LLNA)
Results
- Reading:
- 1st reading
- Hours after challenge:
- 48
- Group:
- test chemical
- No. with + reactions:
- 0
- Total no. in group:
- 25
- Clinical observations:
- not sensitising
- Remarks on result:
- other: Reading: 1st reading. . Hours after challenge: 48.0. Group: test group. No with. + reactions: 0.0. Total no. in groups: 25.0. Clinical observations: not sensitising.
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
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 "l" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Naphthalene sulfonic acids, condensates by OECD HPV Chemical Categories
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Alkyl arenes AND Aryl AND Azo AND Fused carbocyclic aromatic AND Naphtalene AND Phenol AND Sulfonic acid by Organic Functional groups
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Alkyl arenes AND Aryl AND Azo AND Fused carbocyclic aromatic AND Naphtalene AND Overlapping groups AND Phenol AND Sulfonic acid by Organic Functional groups (nested)
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Azo [-N=N-] AND Hydroxy, aromatic attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] AND Suflur {v+4} or {v+6} AND Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA)
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Anion AND Aromatic compound AND Azo compound AND Cation AND Hydroxy compound AND Phenol AND Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol)
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.3
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides 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 v1.3
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as Alkali Earth AND Non-Metals by Groups of elements
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Alkaline Earth OR Halogens OR Transition Metals by Groups of elements
Domain logical expression index: "j"
Similarity boundary:Target: Cc1cc(C)c(S(=O)(=O)O{-}.[Na]{+})cc1N=Nc1cc(S(=O)(=O)O{-}.[Na]{+})c2ccccc2c1O
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "k"
Parametric boundary:The target chemical should have a value of log Kow which is >= -1.67
Domain logical expression index: "l"
Parametric boundary:The target chemical should have a value of log Kow which is <= 2.19
Applicant's summary and conclusion
- Interpretation of results:
- not sensitising
- Remarks:
- Migrated informationCriteria used for interpretation of results: EU
- Conclusions:
- The substance Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonate is estimated to be not sensitizing in an in vivo test on human.
- Executive summary:
Skin sensitizing property ofDisodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonateis predicted using QSAR toolbox version 3.3.
The substance Disodium 3-((2,4-dimethyl-5-sulphonatophenyl)azo)-4-hydroxynaphthalene-1-sulphonate is estimated to be not sensitizing in an in vivo test on human.
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