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EC number: 229-539-1 | CAS number: 6598-63-6
- 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
In a prediction done by SSS (2017) using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor, the skin sensitization potential of Trisodium4- [[1-hydroxy-6- [ [[[5-hydroxy-6-(phenylazo) -7-sulphonato-2-naphthyl]amino]carbonyl]amino] -3-sulphonato-2-naphthyl]azo]benzoate was estimated . It was estimated that Trisodium4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato -2-naphthyl]amino]carbonyl]amino] -3-sulphonato-2-naphthyl]azo]benzoate was not sensitizing to skin of guinea pigs.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Remarks:
- in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- 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 QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction was done by using OECD QSAR toolbox v3.3
- 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 (IUPAC name): Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate
- Common name: trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate
- Molecular formula: C34H21N6Na3O11S2
- Molecular weight: 822.673 g/mol
- Smiles notation: c12c(cc(c(c2S(=O)(=O)[O-])\N=N\c2ccc(cc2)C(=O)[O-])O)cc(NC(=O)Nc2cc3cc(S(=O)(=O)[O-])c(\N=N\c4ccccc4)c(c3cc2)O)cc1.[Na+].[Na+].[Na+]
-InChl:1S/C34H24N6O11S2.3Na/c41-27-16-19-14-24(11-13-26(19)32(53(49,50)51)29(27)39-38-22-8-6-18(7-9-22)33(43)44)36-34(45)35-23-10-12-25-20(15-23)17-28(52(46,47)48)30(31(25)42)40-37-21-4-2-1-3-5-21;;;/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-38+,40-37+;;;
- Substance type: Organic
-Physical sttate: Solid - Species:
- guinea pig
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals and environmental conditions:
- No data
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Concentration / amount:
- Not specified
- Day(s)/duration:
- Not specified
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Concentration / amount:
- Not specified
- Day(s)/duration:
- Not specified
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- Not specified
- Details on study design:
- Not specified
- Challenge controls:
- Not specified
- Positive control substance(s):
- not specified
- Vehicle:
- not specified
- Concentration:
- Not specified
- No. of animals per dose:
- Not specified
- Details on study design:
- Not specified
- Reading:
- 1st reading
- Group:
- test chemical
- Dose level:
- Not specified
- Clinical observations:
- no indication of skin reaction estimated
- Remarks on result:
- no indication of skin sensitisation
- Cellular proliferation data / Observations:
- No indication of skin reaction estimated.
- Interpretation of results:
- other: not skin sensitizing
- Conclusions:
- Trisodium4- [[1-hydroxy-6- [ [[[5-hydroxy-6-(phenylazo) -7-sulphonato-2-naphthyl]amino]carbonyl]amino] -3-sulphonato-2-naphthyl]azo]benzoate was considered to be not skin sensitizing.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor, the skin sensitization potential of Trisodium4- [[1-hydroxy-6- [ [[[5-hydroxy-6-(phenylazo) -7-sulphonato-2-naphthyl]amino]carbonyl]amino] -3-sulphonato-2-naphthyl]azo]benzoate was estimated . It was estimated that Trisodium4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato -2-naphthyl]amino]carbonyl]amino] -3-sulphonato-2-naphthyl]azo]benzoate was not sensitizing to skin of guinea pigs.
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" or "e" or "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 (
not "q")
)
)
and ("r"
and "s" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as SN1 OR SN1 >> Nitrenium Ion
formation OR SN1 >> Nitrenium Ion formation >> Aromatic phenylureas by
DNA binding by OECD ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aryl OR Azo OR Carboxylic acid
OR Fused carbocyclic aromatic OR Naphtalene OR Phenol OR Sulfonic acid
OR Urea derivatives by Organic Functional groups ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aryl OR Azo OR Carboxylic acid
OR Fused carbocyclic aromatic OR Overlapping groups OR Phenol OR
Sulfonic acid OR Urea derivatives by Organic Functional groups (nested)
ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aromatic Carbon [C]
OR Azo [-N=N-] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one
aromatic attach [-C(=O)-] OR Hydroxy, aromatic attach [-OH] OR
Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or tree
olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Oxygen, one
aromatic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfonate, aromatic
attach [-SO2-O] OR Urea [-OC(=O)N-] OR Urea, N and N'-diaryl subsrituted
by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aromatic Carbon [C]
OR Azo [-N=N-] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one
aromatic attach [-C(=O)-] OR Hydroxy, aromatic attach [-OH] OR
Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or tree
olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Oxygen, one
aromatic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfonate, aromatic
attach [-SO2-O] OR Urea [-OC(=O)N-] OR Urea, N and N'-diaryl subsrituted
by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Anion OR Aromatic compound OR
Azo compound OR Carbonic acid derivative OR Carboxylic acid derivative
OR Carboxylic acid salt OR Cation OR CO2 derivative (general) OR Hydroxy
compound OR Phenol OR Sulfonic acid derivative by Organic functional
groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines 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 AN2 >> Shiff base
formation after aldehyde release OR AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters OR Michael addition OR
Michael addition >> Quinone type compounds OR Michael addition >>
Quinone type compounds >> Quinone methides OR Non-covalent interaction
OR Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
OR Radical OR Radical >> Generation of reactive oxygen species OR
Radical >> Generation of reactive oxygen species >> Thiols OR Radical >>
Radical mechanism by ROS formation (indirect) or direct radical attack
on DNA OR Radical >> Radical mechanism by ROS formation (indirect) or
direct radical attack on DNA >> Organic Peroxy Compounds OR Radical >>
Radical mechanism via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic
Amines OR Radical >> Radical mechanism via ROS formation (indirect) >>
Single-Ring Substituted Primary Aromatic Amines OR Radical >> ROS
formation after GSH depletion OR Radical >> ROS formation after GSH
depletion (indirect) OR Radical >> ROS formation after GSH depletion
(indirect) >> Quinoneimines 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 SN1 >> Nucleophilic attack after carbenium
ion formation OR SN1 >> Nucleophilic attack after carbenium ion
formation >> Specific Acetate Esters 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 metabolic nitrenium ion formation >>
Single-Ring Substituted Primary Aromatic Amines OR SN2 OR SN2 >>
Acylation OR SN2 >> Acylation >> Specific Acetate Esters 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 >> Nucleophilic
substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Specific Acetate Esters 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: "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 Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group OR Non binder, non cyclic structure
OR Non binder, without OH or NH2 group OR Strong binder, OH group OR
Very strong binder, OH group OR Weak binder, NH2 group OR Weak binder,
OH group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as H-acceptor-path3-H-acceptor by
in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Hydrazine OR No alert found by
in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Organic sulphonic salts OR
Triphenylphosphonium salts by Eye irritation/corrosion Inclusion rules
by BfR
Domain
logical expression index: "p"
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: "q"
Referential
boundary: The
target chemical should be classified as Group 3 - Lanthanoids OR Group
12 - Trans.Metals Zn,Cd,Hg OR Group 13 - Metals Al,Ga,In,Tl OR Group 2 -
Alkaline Earth Be,Mg,Ca,Sr,Ba,Ra OR Group 9 - Trans.Metals Co,Rh,Ir by
Chemical elements
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.36
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 13.4
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization:
In different studies, Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate has been investigated for potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs along with human data for target chemical and its structurally similar read across substancesD&C Green 8(6358-69-6) and closely related read across substancce Disodium 2,2'-([1,1'-biphenyl]-4,4'-diyldivinylene)bis(benzenesulphonate) (27344-41-8) . The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor, the skin sensitization potential of Trisodium4- [[1-hydroxy-6- [ [[[5-hydroxy-6-(phenylazo) -7-sulphonato-2-naphthyl]amino]carbonyl]amino] -3-sulphonato-2-naphthyl]azo]benzoate was estimated . It was estimated that Trisodium4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato -2-naphthyl]amino]carbonyl]amino] -3-sulphonato-2-naphthyl]azo]benzoate was not sensitizing to skin of guinea pigs.
The above predicted data was supported by experimental study conducted by Contact Dermatitis 2003: 49: 217–218 for thestructurally similar read across substancesD&C Green 8 (6358-69-6)
The sensitization potential of D&C Green 8 was determined by performing patch tests on humans. The dye was applied in Finn Chambers and read first at 2 or (more commonly) 3 days and again at 4–7 days. The reactions of the patients were graded as ‘?+ ‘ , ‘+’ and ‘++’ categories 9 patients were tested with the dye.No reactions were reported by all the patients. D&C Green 8 can be considered as a non- sensitizer in humans.
The above experimental data was further supported by experimental study conducted by HERA targeted risk assessment of FWA-5, May, 2003 for theclosely related read across substancce Disodium 2,2'-([1,1'-biphenyl]-4,4'-diyldivinylene)bis(benzenesulphonate) (27344-41-8)
Disodium 2,2'-([1,1'-biphenyl]-4,4'-diyldivinylene)bis(benzenesulphonate was used as a test material on30 (20 test and 10 control) female albino Guinea pigs to evaluate its skin sensitization potential .
The intradermal induction of sensitisation was performed with a 5% dilution of the test article in physiological saline and in an emulsion of Freund's Complete Adjuvant (FCA) / physiological saline.
The epidermal induction of sensitisation was conducted under occlusion with the highest non-irritating concentration of test article, 25 % in Vaseline. Two weeks after the epidermal induction application the challenge was completed by epidermal application of the test article at 25 % in Vaseline under occlusive dressing. The animals of the control group were induced with Vaseline and FCA/physiological saline and challenged similarly to those animals of the test group.
In this study none (0%) of the animals of the test group were observed with erythematous reactions after treatment with a non-irritant test article concentration of 25 % in Vaseline. No skin reactions were observed in the control group. Therefore, FWA-5 is considered to be a non-sensitiser
Based on the available data for the target as well as it read across substances,it can be concluded that Trisodium4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate was not skin sensitizing ; and it can be classified under the category “Not classified” as per CLP regulation.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Based on the available data for the target as well as it read across substances,it can be concluded that Trisodium4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate was not skin sensitizing ; and it can be classified under the category “Not classified” as per CLP regulation.
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