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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
Endpoint summary
Administrative data
Description of key information
Acute oral toxicity:
Acute oral toxicity dose (LD50) of Disodium [[4-[bis[4-[(sulphonatophenyl)amino] phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4) was predicted based on OECD QSAR toolbox 9957 mg/kg bw and different studies available on structurally similar read across substances Disodium 4-hydroxy-3-[(4-sulfonato-1-naphthyl)diazenyl]naphthalene-1-sulfonate (CAS no: 3567-69-9) 4166.66 mg/kg bw and Trisodium 3-hydroxy-4-(4'-sulphonatonaphthylazo) naphthalene-2,7-disulphonate (CAS no: 915-67-3) >2000 mg/kg bw. All these studies concluded that the LD50 value is >2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, Disodium [[4-[bis[4-[(sulphonatophenyl)amino] phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino] benzenesulphonate cannot be classified for acute oral toxicity.
Acute Inhalation toxicity:
[[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene] cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4) has very low vapour pressure
(5.89E-44 mm Hg), so the potential for the generation of inhalable vapours is very low. Also the normal conditions of use of this substance will not result in aerosols,
particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be highly unlikely and therefore this end point was considered for waiver.
Acute Dermal toxicity:
Acute Dermal toxicity dose (LD50) for [[4-[bis[4-[(sulphonatophenyl)amino]phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4) was predicted based on OECD QSAR toolbox 7167 mg/kg bw and different studies available for the structurally similar read across substances [4-[[4-anilino-1-naphthyl][ 4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS No. 83803-79-6) >2000 mg/kg bw and Disodium 4-hydroxy-3- [(4-sulfonato-1-naphthyl)diazenyl]naphthalene-1-sulfonate (3567-69-9) >2000 mg/kg bw. All these studies concluded that the LD50 value is >2000 mg/kg bw. Thus,
comparing this value with the criteria of CLP regulation, [[4-[bis[4-[(sulphonatophenyl)amino]phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate
cannot be classified for acute dermal toxicity.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 predicted using OECD QSAR toolbox version 3.3 and the supporting 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 3.3.
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- - 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 - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- not specified
- Doses:
- 9957 mg/kg bw.
- No. of animals per sex per dose:
- 5
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 9 957 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- other: Not classified
- Conclusions:
- LD50 was estimated to be 9957 mg/kg bw, when 5 male and female Sprague-Dawley rats were treated with Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4) via oral gavage route.
- Executive summary:
In a prediction done by SSS (2018) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Disodium [[4-[bis[4-[(sulphonatophenyl)amino] phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4). The LD50 was estimated to be 9957 mg/kg bw, when 5 male and female Sprague-Dawley rats were treated with Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate via oral gavage route.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average 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 "u" )
and "v" )
and "w" )
and "x" )
and "y" )
and "z" )
and "aa" )
and ("ab"
and "ac" )
)
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 OR SN2 >> Alkylation, direct acting epoxides and
related >> Epoxides and Aziridines 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 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 >> 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 OASIS v1.3
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 >> (Thio)Acyl and (thio)carbamoyl halides and
cyanides OR Michael Addition OR Michael Addition >> Michael addition on
conjugated systems with electron withdrawing group OR Michael Addition
>> Michael addition on conjugated systems with electron withdrawing
group >> alpha,beta-Carbonyl compounds with polarized double bonds OR
Michael Addition >> Polarised Alkenes OR Michael Addition >> Polarised
Alkenes >> Polarised Alkene - alkenyl pyridines, pyrazines, pyrimidines
or triazines OR Michael Addition >> Quinoide type compounds OR Michael
Addition >> Quinoide type compounds >> Quinone methide(s)/imines;
Quinoide oxime structure; Nitroquinones, Naphthoquinone(s)/imines OR
Nucleophilic addition OR Nucleophilic addition >> Addition to
carbon-hetero double bonds OR Nucleophilic addition >> Addition to
carbon-hetero double bonds >> Ketones OR SN2 OR SN2 >> Interchange
reaction with sulphur containing compounds OR SN2 >> Interchange
reaction with sulphur containing compounds >> Thiols and disulfide
compounds by Protein binding by OASIS v1.3
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Inorganic chemical OR Known
precedent reproductive and developmental toxic potential OR Metal atoms
were identified OR Metals (1a) OR Not covered by current version of the
decision tree OR Organophosphorus compounds (1b) OR Toluene and small
alkyl toluene derivatives (8a) by DART scheme v.1.0
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkaline Earth OR Halogens OR
Metalloids OR Transition Metals by Groups of elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr AND 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: "p"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P by
Chemical elements
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 3-Methylcholantrene
(Hepatotoxicity) Alert OR Aliphatic amines (Mucous membrane irritation)
Rank C OR Aliphatic nitriles (Hepatotoxicity) Rank B OR Aromatic
hydrocarbons (Liver enzyme induction) Rank C OR Benzene/ Naphthalene
sulfonic acids (Less susceptible) Rank C OR Tamoxifen (Hepatotoxicity)
Alert OR Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated
dose (HESS)
Domain
logical expression index: "s"
Similarity
boundary:Target:
O=S(=O)(c1ccccc1Nc1ccc(C(=C2C=CC(=N{+}c3ccccc3S(=O)(=O)O{-}.[Na]{+})C=C2)c2ccc(Nc3ccccc3S(=O)(=O)O{-})cc2)cc1)O{-}.[Na]{+}
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "t"
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: "u"
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: "v"
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: "w"
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: "x"
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: "y"
Referential
boundary: The
target chemical should be classified as Alkene AND Ammonium salt AND
Aromatic amine AND Aryl AND Overlapping groups AND Sulfonic acid by
Organic Functional groups (nested) ONLY
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Alkene AND Ammonium salt AND
Aromatic amine AND Aryl AND Overlapping groups AND Sulfonic acid by
Organic Functional groups (nested) ONLY
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Alkene AND Ammonium salt AND
Aromatic amine AND Aryl AND Overlapping groups AND Sulfonic acid by
Organic Functional groups (nested) ONLY
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -4.27
Domain
logical expression index: "ac"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -1.82
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 9 957 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.3.
Acute toxicity: via inhalation route
Link to relevant study records
- Endpoint:
- acute toxicity: inhalation
- Data waiving:
- other justification
- Justification for data waiving:
- other:
Reference
Endpoint conclusion
- Quality of whole database:
- Waiver
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- 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 predicted using OECD QSAR toolbox version 3.3 and the supporting 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 3.3.
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- - 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 - Species:
- rabbit
- Strain:
- New Zealand White
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Type of coverage:
- occlusive
- Vehicle:
- unchanged (no vehicle)
- Details on dermal exposure:
- not specified
- Duration of exposure:
- 24 hours
- Doses:
- 7167 mg/kg bw
- No. of animals per sex per dose:
- 10
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 7 167 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- other: Not classified
- Conclusions:
- LD50 was estimated to be 7167 mg/kg bw, when 10 male and female New Zealand White rabbits were treated with Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4) for 24 hours by dermal application occlusively.
- Executive summary:
In a prediction done by SSS (2018) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for [[4-[bis[4-[(sulphonatophenyl)amino]phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4). The LD50 was estimated to be 7167 mg/kg bw, when 10 male and female New Zealand White rabbits were treated with Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate for 24 hours by dermal application occlusively.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average 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 ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and "q" )
)
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 OR SN2 >> Alkylation, direct acting epoxides and
related >> Epoxides and Aziridines 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 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 SN1 OR SN1 >> Nitrenium Ion
formation 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 Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkaline Earth OR Halogens OR
Metalloids OR Metals OR Transition Metals by Groups of elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr AND 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 15 - Phosphorus P by
Chemical elements
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -6.2
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.15
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 7 167 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from QSAR toolbox 3.3.
Additional information
Acute oral toxicity:
In different studies, Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene] cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4) has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in-vivo experiments in rodents, i.e. most commonly in rats and mice for Disodium [[4-[bis[4-[(sulphonatophenyl)amino] phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate along with the study available on structurally similar read across substances Disodium 4-hydroxy-3-[(4-sulfonato-1-naphthyl)diazenyl] naphthalene-1-sulfonate (CAS no: 3567-69-9) and Trisodium 3-hydroxy-4-(4'-sulphonatonaphthylazo)naphthalene-2,7- disulphonate (CAS no: 915-67-3). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2018) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Disodium [[4-[bis[4-[(sulphonatophenyl)amino] phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4). The LD50 was estimated to be 9957 mg/kg bw, when 5 male and female Sprague-Dawley rats were treated with Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate via oral gavage route.
The above study is supported by Lamia et al.(International Journal of Pharm Tech Research,Vol.9, No.4, pp 364-367, 2016), for the structurally similar read across substance Disodium 4-hydroxy-3-[(4-sulfonato-1-naphthyl)diazenyl]naphthalene-1-sulfonate (CAS no: 3567-69-9). The acute oral toxicity study was conducted in male Sprague-Dawley white mice at the concentrations of 1250 mg/kg, 2500 mg/kg, 3750 mg/kg, 5000 mg/kg, 6250 mg/kg bw. 6 animals/dose were administered the given test chemical via oral gavage route and control animals were received distilled water. The mice were observed for 3 days for the signs and symptoms of toxicity as well as the death rate of each group were recorded. The LD50 of the substances was calculated using the arithmetic method of Karber.50% mortality was observed at 4166.66 mg/kg bw. The clinical signs such as, loss of appetite, drowsiness, tachycardia, decrease in locomotion and anorexia were distinctive signs observed in the mice before dead. Therefore, LD50 was considered to be 4166.66 mg/kg bw, when male Sprague- Dawley white mice were treated with Disodium 4-hydroxy-3-[(4-sulfonato-1-naphthyl)diazenyl]naphthalene-1-sulfonate for 3 days via oral gavage route.
This study is further supported by Sasaki et al.(Mutation Research, 519,103–119, 2002), for the structurally similar read across substance Trisodium 3-hydroxy-4-(4'-sulphonatonaphthylazo)naphthalene-2,7- disulphonate (CAS no: 915-67-3). The acute oral toxicity study was conducted in 4 - 5 male DDY mice at the concentration of 2000 mg/kg bw according to comet assay. The given test chemical was dissolve in physiological saline and administered as 0.5ml x LD50 or 2000 mg/kg bw in mice. No mortality was observed at 2000 mg/kg bw in treated mice. Therefore, LD50 was considered to be >2000 mg/kg bw, when male DDY mice were treated with Trisodium 3-hydroxy-4-(4'-sulphonatonaphthylazo) naphthalene-2,7- disulphonate via oral route.
Thus, based on the above studies on [[4-[bis[4-[(sulphonatophenyl)amino]phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4) and it’s read across substances, it can be concluded that LD50 value is >2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, [[4-[bis[4-[(sulphonatophenyl) amino]phenyl]methylene] cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate cannot be classified for acute oral toxicity.
Acute Inhalation toxicity:
[[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene] cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4) has very low vapour pressure (5.89E-44 mm Hg), so the potential for the generation of inhalable vapours is very low. Also the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be highly unlikely and therefore this end point was considered for waiver.
Acute Dermal toxicity:
In different studies, [[4-[bis[4-[(sulphonatophenyl)amino]phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4) has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments in rodents, i.e. most commonly in rabbits and rats for [[4-[bis[4-[(sulphonatophenyl)amino]phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]amino] benzenesulphonate along with the study available on the structurally similar read across substances [4-[[4-anilino-1-naphthyl][4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS No. 83803-79-6) and Disodium 4-hydroxy-3-[(4-sulfonato-1-naphthyl)diazenyl]naphthalene-1-sulfonate (3567-69-9). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies. The studies are summarized as below –
In a prediction done by SSS (2018) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for [[4-[bis[4-[(sulphonatophenyl)amino]phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4). The LD50 was estimated to be 7167 mg/kg bw, when 10 male and female New Zealand White rabbits were treated with Disodium [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate for 24 hours by dermal application occlusively.
This study is supported by Sustainability Support Services (Europe) AB (study no.19155, 2017) was designed and conducted for the structurally similar read across substance [4-[[4-anilino-1-naphthyl][4-(dimethylamino)phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium acetate (CAS No. 83803-79-6) in Sprague Dawley rats. The test item was applied to shorn skin of 5 male and 5 female animals at 2000 mg/kg body weight. Administration of the test item at 2000 mg/kg did not result in any skin reaction at the site of application during the study period of 14 days. Administration of the test item did not result in any signs of toxicity and mortality during the study period of 14 days. Animals exhibited normal body weight gain through the study period of 14 days. Gross pathological examination did not reveal any abnormalities attributable to the treatment. It was concluded that the acute dermal median lethal dose (LD50) of [4-[[4-anilino-1-naphthyl][4-(dimethylamino)phenyl] methylene]cyclohexa-2,5-dien-1-ylidene] dimethylammonium acetate (CAS No. 83803-79-6), when administered to male and female Sprague Dawley rats was found to be >2000 mg/kg body weight. Thus, according to CLP criteria for acute toxicity rating for the chemicals, it infers that [4-[[4-anilino-1-naphthyl][4-(dimethylamino)phenyl] methylene]cyclohexa-2,5-dien-1-ylidene] dimethylammonium acetate does not classify as an acute dermal toxicant. CLP Classification: “Not classified”.
The above study is further supported by Sustainability Support Services (Europe) AB (study no.18824, 2016) was designed and conducted for the structurally similar read across substance Disodium 4-hydroxy-3-[(4-sulfonato-1-naphthyl)diazenyl]naphthalene-1-sulfonate (3567-69-9) in Sprague Dawley rats. The test item was applied to shorn skin of 5 male and 5 female animals at 2000 mg/kg body weight. Administration of the test item at 2000 mg/kg did not result in any skin reaction at the site of application during the study period of 14 days. Administration of the test item did not result in any signs of toxicity and mortality during the study period of 14 days. Animals exhibited normal body weight gain through the study period of 14 days. Gross pathological examination did not reveal any abnormalities attributable to the treatment. It was concluded that the acute dermal median lethal dose (LD50) of Disodium 4-hydroxy-3-[(4-sulfonato-1-naphthyl) diazenyl] naphthalene-1-sulfonate (3567-69-9) supplied by Sustainability Support Services (Europe) AB, Sweden, when administered to male and female Sprague Dawley rats was found to be >2000 mg/kg body weight. Thus by considering the CLP criteria for acute toxicity rating for the chemicals, it infers that Disodium 4-hydroxy-3-[(4-sulfonato-1-naphthyl)diazenyl]naphthalene-1-sulfonate does not exhibits acute toxicity by the dermal route.
Thus, based on the above studies on [[4-[bis[4-[(sulphonatophenyl)amino]phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4) and it’s read across substances, it can be concluded that LD50 value is >2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, [[4-[bis[4-[(sulphonatophenyl) amino]phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]amino] benzenesulphonate cannot be classified for acute dermal toxicity.
Justification for classification or non-classification
Based on the above studies and prediction on [[4-[bis[4-[(sulphonatophenyl)amino]phenyl] methylene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulphonate (CAS no: 28983-56-4) and it’s read across substances, it can be concluded that LD50 value is >2000 mg/kg bw for acute oral and dermal toxicity. Thus, comparing this value with the criteria of CLP regulation, [[4-[bis[4-[(sulphonatophenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene] amino]benzenesulphonate cannot be classified for acute oral and dermal toxicity.For Acute Inhalation toxicity wavier was added so, not possible to classify.
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