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EC number: 224-924-0 | CAS number: 4553-89-3
- 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
Eye irritation
Administrative data
- Endpoint:
- eye irritation: in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- The prediction is done using QSAR Toolbox version 3.3 and the supporting QMRF has been attached
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- Estimation for Irritation / Corrosion for CAS 4553-89-3
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 015
- Bibliographic source:
- OECD QSAR Toolbox version 3.3
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- The prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- no
Test material
- Reference substance name:
- Disodium 4,4'-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate
- EC Number:
- 224-924-0
- EC Name:
- Disodium 4,4'-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate
- Cas Number:
- 4553-89-3
- Molecular formula:
- C27H20N4O9S2.2Na
- IUPAC Name:
- disodium 4,4'-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of test material (as cited in study report): Disodium 4,4’-(2,4-dihydroxy-5- hydroxymethyl-1,3-phenylene bis-azo) di- (naphthalene-1-sulfonate)
- Molecular formula: C27H20N4O9S2.2Na
- Molecular weight: 654.58 g/mol
- Substance type: Organic
- Physical state: Solid
Constituent 1
Test animals / tissue source
- Species:
- rabbit
- Strain:
- New Zealand White
Test system
- Vehicle:
- not specified
- Amount / concentration applied:
- no data
- Duration of treatment / exposure:
- no data
- Observation period (in vivo):
- no data
- Number of animals or in vitro replicates:
- no data
Results and discussion
In vivo
Results
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
Any other information on results incl. tables
Estimation
method: Takes mode value from the 5 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"
or "j" or "k" or "l" or "m" or "n" )
and ("o"
and (
not "p")
)
)
and (("q"
or "r" or "s" or "t" or "u" or "v" )
and ("w"
and (
not "x")
)
)
)
and ("y"
and "z" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Naphthalene sulfonic acids,
condensates by OECD HPV Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Benzyl Alcohols
AND Phenols by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Azo
[-N=N-] AND Hydroxy, aliphatic attach [-OH] AND Hydroxy, aromatic attach
[-OH] AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach
[-O-] AND Sulfonate, aromatic attach [-SO2-O] by Organic functional
groups (US EPA)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Alcohol AND Anion AND Aromatic
compound AND Azo compound AND Cation AND Hydroxy compound AND Phenol AND
Primary alcohol AND Sulfonic acid derivative by Organic functional
groups, Norbert Haider (checkmol)
Domain
logical expression index: "e"
Similarity
boundary:Target:
OCc1cc(N=Nc2ccc(S(=O)(=O)O{-}.[Na]{+})c3ccccc23)c(O)c(N=Nc2ccc(S(=O)(=O)O{-}.[Na]{+})c3ccccc23)c1O
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "f"
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: "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 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Shiff base formation after aldehyde
release OR AN2 >> Shiff base formation after aldehyde release >>
Specific Acetate Esters OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Amino Anthraquinones OR Non-covalent interaction >> DNA
intercalation >> DNA Intercalators with Carboxamide Side Chain OR
Non-covalent interaction >> DNA intercalation >> Fused-Ring
Nitroaromatics OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA
intercalation >> Quinones OR Non-specific OR Non-specific >>
Incorporation into DNA/RNA, due to structural analogy with nucleoside
bases OR Non-specific >> Incorporation into DNA/RNA, due to
structural analogy with nucleoside bases >> Specific Imine and
Thione Derivatives OR Radical OR Radical >> Generation of reactive
oxygen species OR Radical >> Generation of reactive oxygen species >>
Thiols OR Radical >> Radical mechanism by ROS formation OR Radical >>
Radical mechanism by ROS formation >> Polynitroarenes OR Radical >>
Radical mechanism via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Amino Anthraquinones OR
Radical >> Radical mechanism via ROS formation (indirect) >> C-Nitroso
Compounds OR Radical >> Radical mechanism via ROS formation (indirect)
>> Diazenes OR Radical >> Radical mechanism via ROS formation (indirect)
>> Fused-Ring Nitroaromatics OR Radical >> Radical mechanism via ROS
formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitro Azoarenes OR
Radical >> Radical mechanism via ROS formation (indirect) >>
Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitroarenes with Other Active Groups 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 >> Radical mechanism via
ROS formation (indirect) >> Specific Imine and Thione Derivatives OR
Radical >> ROS formation after GSH depletion (indirect) OR Radical >>
ROS formation after GSH depletion (indirect) >> Quinoneimines 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 >> Carbenium ion
formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1
>> DNA bases alkylation by carbenium ion formed OR SN1 >> DNA bases
alkylation by carbenium ion formed >> Diazoalkanes OR SN1 >>
Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic
attack after carbenium ion formation >> Specific Acetate Esters OR SN1
>> Nucleophilic attack after diazonium or carbenium ion formation OR SN1
>> Nucleophilic attack after diazonium or carbenium ion formation >>
Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> Amino Anthraquinones 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 SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Fused-Ring Nitroaromatics OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >> Nitro
Azoarenes OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation >> Nitroaniline Derivatives OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitroarenes with Other
Active Groups OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Nitrobiphenyls and Bridged Nitrobiphenyls OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Polynitroarenes OR SN1 >> Nucleophilic substitution after
glutathione-induced nitrenium ion formation OR SN1 >> Nucleophilic
substitution after glutathione-induced nitrenium ion formation >>
C-Nitroso Compounds OR SN1 >> Nucleophilic substitution on diazonium
ions OR SN1 >> Nucleophilic substitution on diazonium ions >> Specific
Imine and Thione Derivatives 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 OR SN2 >> SN2 at
sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers OR
SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack
on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups
by DNA binding by OASIS v.1.3
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Naphthalene sulfonic acids,
condensates by OECD HPV Chemical Categories
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Benzyl Alcohols
AND Phenols by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Azo
[-N=N-] AND Hydroxy, aliphatic attach [-OH] AND Hydroxy, aromatic attach
[-OH] AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach
[-O-] AND Sulfonate, aromatic attach [-SO2-O] by Organic functional
groups (US EPA)
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alcohol AND Anion AND Aromatic
compound AND Azo compound AND Cation AND Hydroxy compound AND Phenol AND
Primary alcohol AND Sulfonic acid derivative by Organic functional
groups, Norbert Haider (checkmol)
Domain
logical expression index: "m"
Similarity
boundary:Target:
OCc1cc(N=Nc2ccc(S(=O)(=O)O{-}.[Na]{+})c3ccccc23)c(O)c(N=Nc2ccc(S(=O)(=O)O{-}.[Na]{+})c3ccccc23)c1O
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
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 Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "p"
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 by Estrogen Receptor Binding
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Naphthalene sulfonic acids,
condensates by OECD HPV Chemical Categories
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Benzyl Alcohols
AND Phenols by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Azo
[-N=N-] AND Hydroxy, aliphatic attach [-OH] AND Hydroxy, aromatic attach
[-OH] AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach
[-O-] AND Sulfonate, aromatic attach [-SO2-O] by Organic functional
groups (US EPA)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Alcohol AND Anion AND Aromatic
compound AND Azo compound AND Cation AND Hydroxy compound AND Phenol AND
Primary alcohol AND Sulfonic acid derivative by Organic functional
groups, Norbert Haider (checkmol)
Domain
logical expression index: "u"
Similarity
boundary:Target:
OCc1cc(N=Nc2ccc(S(=O)(=O)O{-}.[Na]{+})c3ccccc23)c(O)c(N=Nc2ccc(S(=O)(=O)O{-}.[Na]{+})c3ccccc23)c1O
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "v"
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: "w"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "x"
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 >> Azlactones and unsaturated lactone
derivatives OR Acylation >> Direct acylation involving a leaving group
>> N-Acylated heteroaromatic amines OR Acylation >> Direct acylation
involving a leaving group >> N-Acylsulfonamides OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >>
Ester aminolysis >> Dithiocarbamates OR Acylation >> Ester aminolysis or
thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated
aryl esters OR Acylation >> Ring opening acylation OR Acylation >> Ring
opening acylation >> beta-Lactams 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 >> Activated electrophilic
ethenylarenes 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 Alkenes - sulfones
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 Nucleophilic addition >> Nucleophilic addition reaction at
polarized N-functional double bond OR Nucleophilic addition >>
Nucleophilic addition reaction at polarized N-functional double bond >>
C-Nitroso compounds OR Schiff base formation OR Schiff base formation
>> Pyrazolones and Pyrazolidinones derivatives OR Schiff base formation
>> Pyrazolones and Pyrazolidinones derivatives >> Pyrazolones and
Pyrazolidinones OR SN1 OR SN1 >> Carbenium ion formation (enzymatic) OR
SN1 >> Carbenium ion formation (enzymatic) >> Carbenium ion OR SN2 OR
SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >>
Interchange reaction with sulphur containing compounds >> Thiols and
disulfide compounds OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2
>> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and
thioesters OR SN2 >> SN2 reaction at a sulfur atom OR SN2 >> SN2
reaction at a sulfur atom >> Thiocyanates OR SNAr OR SNAr >>
Nucleophilic aromatic substitution on activated aryl and heteroaryl
compounds OR SNAr >> Nucleophilic aromatic substitution on activated
aryl and heteroaryl compounds >> Activated aryl and heteroaryl compounds
by Protein binding by OASIS v1.3
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.112
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.51
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The test substance Chocolate Brown HT (Disodium 4,4'-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate) was estimated to be non-irritating to the eyes of rabbits.
- Executive summary:
The eye irritation effect of Chocolate Brown HT ( Disodium 4,4'-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate) in rabbits was estimated using QSAR Toolboox version 3.3.
The test substance Chocolate Brown HT was estimated to be non-irritating to the eyes of rabbits. Considering the CLP criteria for classification of substances, it is concluded that Chocolate Brown HT is not likely to be classified as an eye irritant.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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