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EC number: 249-352-9 | CAS number: 28983-56-4
- 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:
- key study
- 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 3.3 and QMRF report has been attached
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: Negative; Estimation for Skin Sensitisation for CAS 28983-56-4
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 018
- Bibliographic source:
- OECD QSAR toolbox version 3.3
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- not specified
Test material
- Reference substance name:
- Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate
- EC Number:
- 249-352-9
- EC Name:
- Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate
- Cas Number:
- 28983-56-4
- Molecular formula:
- C37H29N3O9S3.2Na
- IUPAC Name:
- Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate
- Details on test material:
- - IUPAC Name: Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate
- SMILES:O=S(=O)(c1ccccc1Nc1ccc(C(=C2C=CC(=N{+}c3ccccc3S(=O)(=O)O{-}.[Na]{+})C=C2)c2ccc(Nc3ccccc3S(=O)(=O)O{-})cc2)cc1)O{-}.[Na]{+}
- InChI:1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27) 40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-1
- Mol. formula: C37H26N3Na2O9S3
- Molecular Weight: 800.8182 g/mol
Constituent 1
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate
- Common name: Methyl blue, Acid blue 93
- Molecular formula: C37H26N3Na2O9S3
- Molecular weight: 800.8182 g/mol
- Smiles notation: c1cc(ccc1C(=C2C=CC(=[NH+]c3ccc(cc3)S(=O)(=O)[O-])C=C2)c4ccc(cc4)Nc5ccc(cc5)S(=O)(=O)[O-])Nc6ccc(cc6)S(=O)(=O)O.[Na+].[Na+]
- InChl: 1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-1
- Substance type: Organic
- Physical state: Solid
In vivo test system
Test animals
- Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- male/female
- Details on test animals and environmental conditions:
- No data available
Study design: in vivo (non-LLNA)
Induction
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- No data available
- Adequacy of induction:
- not specified
Challenge
- 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
Results and discussion
In vivo (non-LLNA)
Results
- 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
In vivo (LLNA)
- Cellular proliferation data / Observations:
- No skin sensitization was observed.
Any other information on results incl. tables
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 5 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 (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and "s" )
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and "y" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkene OR Ammonium salt OR
Aromatic amine OR Aryl OR Sulfonic acid by Organic Functional groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkene OR Ammonium salt OR
Aromatic amine OR Aryl OR Overlapping groups OR Sulfonic acid by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Nitrogen, two aromatic
attach [-N-] OR Aromatic Carbon [C] OR Miscellaneous sulfide (=S) or
oxide (=O) OR Nitrogen, hydrogen attach {v+5} OR Nitrogen, two or tree
olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR
Ortho-substitutes on N=C<, aromatic OR Suflur {v+4} or {v+6} 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 Anion OR Aromatic
compound OR Cation OR Secondary amine OR Secondary aromatic amine 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 >> 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 Radical OR
Radical >> ROS formation after GSH depletion 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 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 >> Arenes 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 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >>
Aliphatic tertiary amines 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 (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND Group All log Kow < -3.1 AND Group All
Melting Point > 200 C AND Group All Molecular Weight > 650 g/mol AND
Group CNS log Kow < -2 AND Group CNS Melting Point > 200 C AND Group CNS
Melting Point > 50 C AND Group CNS Molecular Weight > 620 g/mol by Eye
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Aqueous
Solubility < 0.000005 g/L OR (!Undefined)Group All Aqueous Solubility <
0.00002 g/L OR (!Undefined)Group All log Kow < -3.1 OR (!Undefined)Group
All log Kow > 9 OR (!Undefined)Group All Melting Point > 200 C OR
(!Undefined)Group CN Lipid Solubility < 0.4 g/kg OR Exclusion rules not
met OR Group All Aqueous Solubility < 0.000005 g/L OR Group All Aqueous
Solubility < 0.00002 g/L OR Group All log Kow > 9 OR Group C Aqueous
Solubility < 0.0001 g/L OR Group C Aqueous Solubility < 0.0005 g/L OR
Group C Melting Point > 55 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 OR Group
CNS Aqueous Solubility < 0.006 g/l OR Group CNS log Kow > 1.5 OR Group
CNS log Kow > 3.6 by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Ketones OR Quaternary organic
ammonium compounds OR Sulfonic acids or their salts by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "m"
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 log Kow < -3.1 AND Group All Melting Point > 200 C
AND Group CNS log Kow < 0.5 AND Group CNS log Kow < -2 AND Group CNS
Melting Point > 120 C AND Group CNS Melting Point > 50 C AND Group CNS
Molecular Weight > 620 g/mol by Skin irritation/corrosion Exclusion
rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m by Skin irritation/corrosion Exclusion rules by BfR
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 Benzene/ Naphthalene sulfonic
acids (Less susceptible) Rank C by Repeated dose (HESS)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Tamoxifen (Hepatotoxicity) Alert
by Repeated dose (HESS)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Aliphatic Nitrogen, two aromatic
attach [-N-] AND Aromatic Carbon [C] AND Miscellaneous sulfide (=S) or
oxide (=O) AND Nitrogen, hydrogen attach {v+5} AND Nitrogen, two or tree
olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] AND
Ortho-substitutes on N=C<, aromatic AND Suflur {v+4} or {v+6} AND
Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US
EPA) ONLY
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Transition Metals by Groups of
elements
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Metalloids OR Metals by Groups
of elements
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -4.65
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -2.38
Applicant's summary and conclusion
- Interpretation of results:
- other: Not sensitizing
- Conclusions:
- The chemical Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS No: 28983-56-4) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS No: 28983-56-4) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs.
- Executive summary:
The skin sensitization potential of Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS No: 28983-56-4) was estimated using OECD QSAR toolbox version 3.4 with log Pow as the primary descriptor. The chemical Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS No: 28983-56-4) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS No: 28983-56-4) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs and can be classified under the category ˋ Not Classified’ as per CLP regulation.
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