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EC number: 268-519-7 | CAS number: 68110-30-5
- 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
Skin Irritation:
The dermal irritation potential of Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.
Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate was estimated to be not irritating to the skin of rabbits.
Based on the estimated result; Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate can be considered not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Eye Irritation:
The ocular irritation potential of Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.
Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated result; Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate can be considered not irritating to the eyes and can be classified under the category “Not Classified” as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: 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
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- Name of the test chemical: Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino (1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]]bisnaphthalene-1,5-disulphonate
Molecular formula: C58H30Cl2N14Na8O26S8
Molecular weight: 1850.3 g/mol
Smiles Notation: [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].c1(c(cc(cc1)Nc1nc(nc(n1)Cl)Nc1cc2cc(c(c(c2cc1)O)\N=N\c1c(c2cccc(c2cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])c1c(cc(cc1)Nc1nc(nc(n1)Cl)Nc1cc2cc(c(c(c2cc1)O)\N=N\c1c(c2cccc(c2cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI: 1S/C58H38Cl2N14O26S8.8Na/c59-53-65-55(61-27-7-11-31-25(19-27)21-45(105(89,90)91)47(49(31)75)73-71-39-17-15-35-37(51(39)107(95,96)97)3-1-5-41(35)101(77,78)79)69-57(67-53)63-29-9-13-33(43(23-29)103(83,84)85)34-14-10-30(24-44(34)104(86,87)88)64-58-68-54(60)66-56(70-58)62-28-8-12-32-26(20-28)22-46(106(92,93)94)48(50(32)76)74-72-40-18-16-36-38(52(40)108(98,99)100)4-2-6-42(36)102(80,81)82;;;;;;;;/h1-24,75-76H,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H2,61,63,65,67,69)(H2,62,64,66,68,70);;;;;;;;/q;8*+1/p-8/b73-71+,74-72+;;;;;;;;
Substance Type: Organic
Physical State: Solid - Species:
- rabbit
- Strain:
- not specified
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- occlusive
- Preparation of test site:
- shaved
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 0.5 g
- Duration of treatment / exposure:
- 24 hours
- Observation period:
- 72 hours
- Number of animals:
- 6
- Details on study design:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate was estimated to be not irritating to the skin of rabbits.- Executive summary:
The dermal irritation potential of Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.
Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate was estimated to be not irritating to the skin of rabbits.
Based on the estimated result; Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate can be considered not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 9 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 ("n"
and "o" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anion OR Aromatic compound OR
Azo compound OR Cation OR Halogen derivative OR Hydroxy compound OR
Phenol OR Sulfonic acid derivative by Organic functional groups, Norbert
Haider (checkmol) ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aliphatic Nitrogen,
two aromatic attach [-N-] OR Amino Triazine/Pyrazine/Pyrimidine OR
Aromatic Carbon [C] OR Aromatic Nitrogen OR Azo [-N=N-] OR Chlorine,
aromatic attach [-Cl] OR Chlorine, olefinic attach [-Cl] 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 Sym-Triazine ring by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aromatic amine OR Aromatic
heterocyclic halide OR Aryl OR Aryl halide OR Azo OR Biphenyl OR Fused
carbocyclic aromatic OR Overlapping groups OR Phenol OR Sulfonic acid by
Organic Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aromatic amine OR Aromatic
heterocyclic halide OR Aryl OR Aryl halide OR Azo OR Biphenyl OR Fused
carbocyclic aromatic OR Naphtalene OR Phenol OR Sulfonic acid OR
Triazine by Organic Functional groups ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
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, 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: "g"
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: "h"
Referential
boundary: The
target chemical should be classified as Inorganic chemical OR Known
precedent reproductive and developmental toxic potential OR Non-steroid
nucleus derived estrogen receptor (ER) and androgen receptor (AR) OR
Non-steroid nucleus derived estrogen receptor (ER) and androgen receptor
(AR) >> Other non-steroidal estrogen receptor (ER) binding compounds
(2b-2) 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: "i"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Halogens AND
Non-Metals by Groups of elements
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Alkaline Earth by Groups of
elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Thiocarbamates/Sulfides
(Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "m"
Similarity
boundary:Target:
Oc1c2ccc(Nc3nc(Nc4ccc(-c5ccc(Nc6nc(Nc7ccc8c(c7)cc(S(=O)(=O)O{-}.[Na]{+})c(/N=N/c7ccc9c(S(=O)(=O)O{-}.[Na]{+})cccc9c7S(=O)(=O)O{-}.[Na]{+})c8O)nc(Cl)n6)cc5S(=O)(=O)O{-}.[Na]{+})c(S(=O)(=O)O{-}.[Na]{+})c4)nc(Cl)n3)cc2cc(S(=O)(=O)O{-}.[Na]{+})c1/N=N/c1ccc2c(S(=O)(=O)O{-}.[Na]{+})cccc2c1S(=O)(=O)O{-}.[Na]{+}
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log BCF max which is >= 0.96
log(L/kg wet)
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log BCF max which is <= 2.4
log(L/kg wet)
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: 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
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- Name of the test chemical: Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino (1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]]bisnaphthalene-1,5-disulphonate
Molecular formula: C58H30Cl2N14Na8O26S8
Molecular weight: 1850.3 g/mol
Smiles Notation: [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].c1(c(cc(cc1)Nc1nc(nc(n1)Cl)Nc1cc2cc(c(c(c2cc1)O)\N=N\c1c(c2cccc(c2cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])c1c(cc(cc1)Nc1nc(nc(n1)Cl)Nc1cc2cc(c(c(c2cc1)O)\N=N\c1c(c2cccc(c2cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI: 1S/C58H38Cl2N14O26S8.8Na/c59-53-65-55(61-27-7-11-31-25(19-27)21-45(105(89,90)91)47(49(31)75)73-71-39-17-15-35-37(51(39)107(95,96)97)3-1-5-41(35)101(77,78)79)69-57(67-53)63-29-9-13-33(43(23-29)103(83,84)85)34-14-10-30(24-44(34)104(86,87)88)64-58-68-54(60)66-56(70-58)62-28-8-12-32-26(20-28)22-46(106(92,93)94)48(50(32)76)74-72-40-18-16-36-38(52(40)108(98,99)100)4-2-6-42(36)102(80,81)82;;;;;;;;/h1-24,75-76H,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H2,61,63,65,67,69)(H2,62,64,66,68,70);;;;;;;;/q;8*+1/p-8/b73-71+,74-72+;;;;;;;;
Substance Type: Organic
Physical State: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 0.1g
- Duration of treatment / exposure:
- single exposure
- Observation period (in vivo):
- 72 hours
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 3
- Details on study design:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- no irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate was estimated to be not irritating to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.
Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated result; Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate can be considered not irritating to the eyes and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 8 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" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anion OR Aromatic compound OR
Azo compound OR Cation OR Halogen derivative OR Hydroxy compound OR
Phenol OR Sulfonic acid derivative by Organic functional groups, Norbert
Haider (checkmol) ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aliphatic Nitrogen,
two aromatic attach [-N-] OR Amino Triazine/Pyrazine/Pyrimidine OR
Aromatic Carbon [C] OR Aromatic Nitrogen OR Azo [-N=N-] OR Chlorine,
aromatic attach [-Cl] OR Chlorine, olefinic attach [-Cl] 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 Sym-Triazine ring by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aromatic amine OR Aromatic
heterocyclic halide OR Aryl OR Aryl halide OR Azo OR Biphenyl OR Fused
carbocyclic aromatic OR Overlapping groups OR Phenol OR Sulfonic acid by
Organic Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aromatic amine OR Aromatic
heterocyclic halide OR Aryl OR Aryl halide OR Azo OR Biphenyl OR Fused
carbocyclic aromatic OR Naphtalene OR Phenol OR Sulfonic acid OR
Triazine by Organic Functional groups 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 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones 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 Non-covalent interaction
OR Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
OR Non-covalent interaction >> DNA intercalation >> Quinones OR Radical
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) >> Quinones 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 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 >>
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 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 Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group by Estrogen Receptor Binding
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, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Weak binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "o"
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: "p"
Referential
boundary: The
target chemical should be classified as Inorganic chemical OR Known
precedent reproductive and developmental toxic potential OR Non-steroid
nucleus derived estrogen receptor (ER) and androgen receptor (AR) OR
Non-steroid nucleus derived estrogen receptor (ER) and androgen receptor
(AR) >> 4-alkylphenol-like derivatives (2b-3) OR Non-steroid nucleus
derived estrogen receptor (ER) and androgen receptor (AR) >> Other
non-steroidal estrogen receptor (ER) binding compounds (2b-2) OR Not
covered by current version of the decision tree OR Organophosphorus
compounds (1b) OR Polyhalogenated benzene derivatives (8c) OR Toluene
and small alkyl toluene derivatives (8a) by DART scheme v.1.0
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Activated N-heterocycles AND
Phenols by Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Aromatic amines OR Inclusion
rules not met OR Sulfonic acids or their salts by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log BCF max which is >= 0.963
log(L/kg wet)
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log BCF max which is <= 2.46
log(L/kg wet)
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
In different studies,Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonatehas been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemicaland its structurally similar read across chemicals,Copper,[tetrahydrogen-3,3'-[(3,3'-dihydroxy-4,4'-biphenylylene)bis(azo)]bis[5-amino-4-hydroxy-2,7-naphthalenedisulfonato](4-)]di-,tetrasodium salt (7CI)(C.I Direct Blue 218)[CAS:28407-37-6], Hexasodium;4-amino-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate(Reactive Green 19)[CAS:61931-49-5] and trisodium 5-amino-3-[(E)-2-(4-{4-[(E)-2-(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate(Chlorazol Black BH)[CAS: 2429-73-4].The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2018) using the OECD QSAR toolbox v3.4 with log kow as the primary descriptor, the skin irritation potential was estimated for Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate. Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate was estimated to be not irritating to rabbit skin.
A study was performed (Hazardous Substances Databank [HSDB], U.S National Library of Medicine, last updated 2003) in rabbits to determine the dermal irritation potential of the structurally similar read across chemicals,Copper,[tetrahydrogen-3,3'-[(3,3'-dihydroxy-4,4'-biphenylylene)bis(azo)]bis[5-amino-4-hydroxy-2,7-naphthalenedisulfonato](4-)]di-,tetrasodium salt (7CI)(C.I Direct Blue 218)[CAS:28407-37-6]. The study was conducted as per 16 CFR 1500.41 &16 CFR 1500.3 Guidelines.6 New Zealand white rabbits were used for the study. After at least seven days of equilibration, the back and sides of each rabbit were clipped free of fur with an electric clipper. Rabbits with dermal lesions or irritation were replaced. One day after clipping, the left side of the spinal column was abraded (minor incisions which did not disturb the derma or produce bleeding). 0.5 g of the test material was applied to the intact and abraded skin of the back of the rabbits. The material was covered with dry surgical gauze, one inch square, two layers thick. The patches were secured with adhesive tape; the trunk was wrapped with impervious material. After 24 hours, the patches were removed. The dermal reactions were scored by the Draize technique at 24 and 72 hours. The primary dermal index was calculated.
No signs of erythema or edema were observed on the intact and abraded skin of the 6 rabbits after 24 and 72 hours of patch removal.
The Primary Irritation Index was calculated to be 0.0.
Based on the scores and observations, it was concluded that C.I. Direct Blue 218 [CAS: 28407-37-6] was not irritating to skin.
These results are supported by the experimental study summarized in Fiber Reactive Dyes Toxicological Profiles December 1981,PB83-168732; for the structurally similar read across chemical,Hexasodium;4-amino-3-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-6-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2 -sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate(Reactive Green 19)[CAS:61931-49-5]. Reactive Green 19 was applied to the skin of rabbits and observed for signs of irritation (dose, duration not mentioned). No skin irritation effects were observed whenReactive Green 19was applied to rabbit skin.
Hence,Reactive Green 19can be considered to be not irritating to skin.
These results are further supported by the study summarized in OTS0215154, NTRL report, last updated 1983; for the structurally similar read across chemical,trisodium 5-amino-3-[(E)-2 -(4-{4-[(E)-2-(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7 -disulfonate(Chlorazol Black BH)[CAS: 2429-73-4].6 New Zealand white rabbits were used for the study. The backs of the animals were clipped free of hair and the skin examined before testing. Only those animals without skin defects or irritation were used. Abrasions (minor incisions through the stratum corneum, but not sufficiently deep to disturb the derma) were made on one area of the backs while other area was left intact. The animals were immobilized in animal holders. 0.5 gm of a 50% w/v aqueous dilution of Chlorazol Black BH was applied under each of two one-inch square gauze patches to the prepared areas on the back of the animals. After the patches had been secured by adhesive tape, the entire trunk of each animal was wrapped with a plastic binder to keep the material in position and in contact with the skin for 24 hours. Following the 24 hours of exposure, the patches were removed; any remaining material was washed off the treated areas. The test sites were observed at 24 and 72 hours after removal of patches. The dermal reactions were scored by the Draize technique at 24, 72 hours and the Primary Irritation Index (PII) was calculated. The average values for erythema and eschar formation at 24 hours and 72 hours for the intact skin areas of exposure were added to the average values of the abraded skin areas of exposure at 24 hours and 72 hours (four values). Similarly, the average values for edema formation at 24 hours and at 72 hours for the intact and abraded skin areas of exposure were added (four values). The Primary Irritation Index is the total of the eight average values divided by four. According to the F.H.S.A method of testing, a Primary Irritant is a substance which produces a skin reaction resulting in a score of five or greater.
Chlorazol Black BH [CAS: 2429-73-4] when applied as a 50% w/v suspension with deionized water to the intact and abraded skin of New Zealand albino rabbits produced mild skin damage (abraded skin only) which persisted till 72 hours. No gross signs of local irritation were observed in the intact skin throughout the study. A deep bluish- purple was present at the abrasion of each animal at each reading; a light stain of similar color of the intact skin was observed at the 24-hour reading (all animals) and 48 hour reading (4 animals).
The Primary Irritation Index was calculated to be 0.50.According to F.H.S.A method of testing, Chlorazol Black BH [CAS: 2429-73-4] was considered to be not irritating to skin.
Based on the available data for the target and applying the weight of evidence approach, Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate was considered not irritating to skin.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Eye Irritation:
In different studies,Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonatehas been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemicaland its structurally similar read across chemicals, 1,5-Naphthalenedisulfonic acid, 2-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)methylamino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:3) (REACTIVE ORANGE 4)[CAS: 12225-82-0] and Trisodium 7-[[4-chloro-6-[(4-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]methylamino]-4-hydroxy-3-[(4-methoxy-2-sulphonatophenyl)azo]naphthalene-2-sulphonate(Reactive Red 33)[CAS: 12237-01-3]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2018) using the OECD QSAR toolbox v3.4 with log kow as the primary descriptor, the eye irritation potential was estimated forOctasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate. Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate was estimated to be not irritating to New Zealand White rabbit eyes.
This result is supported by the experimental studies summarized in Fiber Reactive Dyes Toxicological Profiles December 1981,PB83-168732; for the structurally similar read across chemicals,1,5-Naphthalenedisulfonic acid, 2-[2-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)methylamino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:3) (REACTIVE ORANGE 4)[CAS: 12225-82-0] and Trisodium 7-[[4-chloro-6-[(4-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]methylamino]-4-hydroxy-3-[(4-methoxy-2-sulphonatophenyl)azo]naphthalene-2-sulphonate(Reactive Red 33)[CAS: 12237-01-3].
Reactive Red 33 and REACTIVE ORANGE 4were instilled in to the eyes of rabbits and observed for signs of irritation(dose, duration not mentioned). No irritation effects were observed when Reactive Red 33 and REACTIVE ORANGE 4were instilled into rabbit eyes. Hence, Reactive Red 33 andREACTIVE ORANGE 4can be considered to be not irritating to eyes.
Based on the available data for the target and applying the weight of evidence approach, Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate was considered not irritating to eyes.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Justification for classification or non-classification
Available data for Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate indicates that it is not likely to cause severe irritation or corrosion to eyes and skin.
Hence, Octasodium 2,2'-[(2,2'-disulphonato[1,1'-biphenyl]-4,4'-diyl)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(1-hydroxy-3-sulphonatonaphthalene-6,2-diyl)azo]] bisnaphthalene-1,5-disulphonate can be classified under the category “Not Classified” for skin and eye irritation as per CLP regulation.
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