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EC number: 257-151-2 | CAS number: 51357-74-5
- 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 skin irritation potential of 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was estimated using OECD QSAR toolbox v3.4 with log Pow as the primary descriptor. 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was estimated to be not irritating to the skin of rabbits. Based on the estimated results, 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid can be considered to be not irritating to skin and can be classified under the category “ Not classified” as per CLP regulation.
Eye irritation:
The eye irritation potential of 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was estimated using OECD QSAR toolbox v 3.4 with log Pow as the primary descriptor. 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was estimated to be irritating to the eye of rabbits. Based on the estimated results, 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid can be considered to be irritating to eye and can be classified under the category “ Category 2 (irritating to eyes) based on GHS criteria” 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 predicted using OECD QSAR toolbox version 3.4 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 v3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid
- IUPAC name: 4-amino-3,6-bis[(E)-2-[4-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfophenyl]diazen-1-yl]-5-hydroxynaphthalene -2,7-disulfonic acid
- Molecular formula: C40H29Cl2N15O19S6
- Molecular weight: 1287.0571 g/mole
- Smiles : c1cc(cc(c1)S(=O)(=O)O)Nc2nc(nc(n2)Cl)Nc3ccc(c(c3)S(=O)(=O)O)/N=N/c4c(cc5cc(c(c(c5c4N)O)/N=N/c6ccc(cc6S(=O)(=O)O) Nc7nc (nc(n7)Cl)Nc8cccc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
- Inchl: 1S/C40H29Cl2N15O19S6/c41-35-48-37(44-18-3-1-5-22(13-18)77(59,60)61)52-39(50-35)46-20-7-9-24(26(15-20)79(65,66)67)54-56-32-28(81 (71,72)73)11-17-12-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-10-8-21(16-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-4-2-6-23(14-19)78(62,63)64/h1-16,58H,43H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,44,46,48,50,52)(H2,45,47,49,51,53)/b56-54+,57-55+
- Substance type: Organic
- Physical state: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- not specified
- Preparation of test site:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- No data available
- Observation period:
- No data available
- Number of animals:
- No data available
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- other: No data available
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Interpretation of results:
- other: Not irritating
- Conclusions:
- 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was considered to be not irritating to rabbit skin.
- Executive summary:
The skin irritation potential of 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was estimated using OECD QSAR toolbox v3.4 with log Pow as the primary descriptor. 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was estimated to be not irritating to the skin of rabbits. Based on the estimated results, 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid can be considered to be 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 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "c" or "d" )
and "e" )
and ("f"
and (
not "g")
)
)
and "h" )
and "i" )
and "j" )
and "k" )
and ("l"
and (
not "m")
)
)
and ("n"
and "o" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Acid moiety OR Anilines
(Unhindered) OR Phenol Amines OR Phenols OR Triazines, Aromatic by
Aquatic toxicity classification by ECOSAR ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SNAr OR SNAr >> Nucleophilic
aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >>
Halo-triazines by Protein binding by OECD ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition to quinoid structures OR AN2 >> Michael-type addition to
quinoid structures >> Substituted Anilines 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 v1.4 ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
OR Radical OR Radical >> Radical mechanism via ROS formation (indirect)
OR Radical >> Radical mechanism via ROS formation (indirect) >>
Fused-Ring Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack
after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack
after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic
Amines by DNA binding by OASIS v.1.4 ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Transition
Metals by Groups of elements
Domain
logical expression index: "h"
Similarity
boundary:Target:
Nc1c(N=Nc2ccc(Nc3nc(Nc4cccc(S(O)(=O)=O)c4)nc(Cl)n3)cc2S(O)(=O)=O)c(S(O)(=O)=O)cc2cc(S(O)(=O)=O)c(N=Nc3ccc(Nc4nc(Nc5cccc(S(O)(=O)=O)c5)nc(Cl)n4)cc3S(O)(=O)=O)c(O)c12
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "i"
Similarity
boundary:Target:
Nc1c(N=Nc2ccc(Nc3nc(Nc4cccc(S(O)(=O)=O)c4)nc(Cl)n3)cc2S(O)(=O)=O)c(S(O)(=O)=O)cc2cc(S(O)(=O)=O)c(N=Nc3ccc(Nc4nc(Nc5cccc(S(O)(=O)=O)c5)nc(Cl)n4)cc3S(O)(=O)=O)c(O)c12
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "j"
Similarity
boundary:Target:
Nc1c(N=Nc2ccc(Nc3nc(Nc4cccc(S(O)(=O)=O)c4)nc(Cl)n3)cc2S(O)(=O)=O)c(S(O)(=O)=O)cc2cc(S(O)(=O)=O)c(N=Nc3ccc(Nc4nc(Nc5cccc(S(O)(=O)=O)c5)nc(Cl)n4)cc3S(O)(=O)=O)c(O)c12
Threshold=100%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "k"
Similarity
boundary:Target:
Nc1c(N=Nc2ccc(Nc3nc(Nc4cccc(S(O)(=O)=O)c4)nc(Cl)n3)cc2S(O)(=O)=O)c(S(O)(=O)=O)cc2cc(S(O)(=O)=O)c(N=Nc3ccc(Nc4nc(Nc5cccc(S(O)(=O)=O)c5)nc(Cl)n4)cc3S(O)(=O)=O)c(O)c12
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND Group All Melting Point > 200 C by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Group C Molecular Weight > 350
g/mol by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.23
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 6.49
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 predicted using OECD QSAR toolbox version 3.4 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 v3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid
- IUPAC name: 4-amino-3,6-bis[(E)-2-[4-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfophenyl]diazen-1-yl]-5-hydroxynaphthalene -2,7-disulfonic acid
- Molecular formula: C40H29Cl2N15O19S6
- Molecular weight: 1287.0571 g/mole
- Smiles : c1cc(cc(c1)S(=O)(=O)O)Nc2nc(nc(n2)Cl)Nc3ccc(c(c3)S(=O)(=O)O)/N=N/c4c(cc5cc(c(c(c5c4N)O)/N=N/c6ccc(cc6S(=O)(=O)O) Nc7nc (nc(n7)Cl)Nc8cccc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
- Inchl: 1S/C40H29Cl2N15O19S6/c41-35-48-37(44-18-3-1-5-22(13-18)77(59,60)61)52-39(50-35)46-20-7-9-24(26(15-20)79(65,66)67)54-56-32-28(81 (71,72)73)11-17-12-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-10-8-21(16-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-4-2-6-23(14-19)78(62,63)64/h1-16,58H,43H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,44,46,48,50,52)(H2,45,47,49,51,53)/b56-54+,57-55+
- Substance type: Organic
- Physical state: Solid - Species:
- rabbit
- Strain:
- not specified
- Details on test animals or tissues and environmental conditions:
- No data available
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- Not specified
- Duration of treatment / exposure:
- Not specified
- Observation period (in vivo):
- Not specified
- Number of animals or in vitro replicates:
- Not specified
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- other: Not specified
- Reversibility:
- not specified
- Remarks on result:
- positive indication of irritation
- Interpretation of results:
- Category 2 (irritating to eyes) based on GHS criteria
- Conclusions:
- 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was considered to be irritating to rabbit eye.
- Executive summary:
The eye irritation potential of 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was estimated using OECD QSAR toolbox v 3.4 with log Pow as the primary descriptor. 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was estimated to be irritating to the eye of rabbits. Based on the estimated results, 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid can be considered to be irritating to eye and can be classified under the category “ Category 2 (irritating to eyes) based on GHS criteria” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and ("aa"
and (
not "ab")
)
)
and "ac" )
and ("ad"
and (
not "ae")
)
)
and ("af"
and (
not "ag")
)
)
and ("ah"
and (
not "ai")
)
)
and "aj" )
and ("ak"
and "al" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Acid moiety OR Anilines
(Unhindered) OR Phenol Amines OR Phenols OR Triazines, Aromatic by
Aquatic toxicity classification by ECOSAR ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SNAr OR SNAr >> Nucleophilic
aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >>
Halo-triazines by Protein binding by OECD ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition to quinoid structures OR AN2 >> Michael-type addition to
quinoid structures >> Substituted Anilines 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 v1.4 ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
OR Radical OR Radical >> Radical mechanism via ROS formation (indirect)
OR Radical >> Radical mechanism via ROS formation (indirect) >>
Fused-Ring Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack
after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack
after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic
Amines by DNA binding by OASIS v.1.4 ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and
Isothiocyanates >> Isocyanates OR 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 >> Alkyl phenols 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 >> Hydroquinones OR SN1 OR SN1 >> Carbenium Ion
Formation OR SN1 >> Carbenium Ion Formation >> Allyl benzenes OR SN1 >>
Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic
tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium
Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >>
Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Primary aromatic amine 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: "g"
Referential
boundary: The
target chemical should be classified as Activated N-heterocycles AND
Aromatic amines AND Phenols AND Sulfonic acids or their salts by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Esters of organic sulfonic or
sulfuric esters OR Inclusion rules not met OR Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND Group All Aqueous Solubility < 0.000005 g/L
AND Group All Aqueous Solubility < 0.00002 g/L AND Group All Melting
Point > 200 C AND Group All Molecular Weight > 650 g/mol by Eye
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Group CNS Melting Point > 50 C
by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by in vitro
mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Aromatic mono-and dialkylamine
OR Primary aromatic amine,hydroxyl amine and its derived esters by in
vitro mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkali Earth by Groups of
elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S AND Group
17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical
elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Group 17 - Halogens Br OR Group
17 - Halogens F OR Group 17 - Halogens I by Chemical elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Aniline AND Aromatic amine AND
Aromatic heterocyclic halide AND Aryl AND Aryl halide AND Azo AND Fused
carbocyclic aromatic AND Naphtalene AND Phenol AND Sulfonic acid AND
Triazine by Organic Functional groups
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Alkyl arenes by Organic
Functional groups
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Aniline AND Aromatic amine AND
Aromatic heterocyclic halide AND Aryl AND Aryl halide AND Azo AND Fused
carbocyclic aromatic AND Naphtalene AND Phenol AND Sulfonic acid AND
Triazine by Organic Functional groups
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Alkene by Organic Functional
groups
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Aniline AND Aromatic amine AND
Aromatic heterocyclic halide AND Aryl AND Aryl halide AND Azo AND Fused
carbocyclic aromatic AND Naphtalene AND Phenol AND Sulfonic acid AND
Triazine by Organic Functional groups
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Alkoxy by Organic Functional
groups
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Aniline AND Aromatic amine AND
Aromatic heterocyclic halide AND Aryl AND Aryl halide AND Azo AND Fused
carbocyclic aromatic AND Naphtalene AND Phenol AND Sulfonic acid AND
Triazine by Organic Functional groups
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Biphenyl by Organic Functional
groups
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Aniline AND Aromatic amine AND
Aromatic heterocyclic halide AND Aryl AND Aryl halide AND Azo AND Fused
carbocyclic aromatic AND Naphtalene AND Phenol AND Sulfonic acid AND
Triazine by Organic Functional groups
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Isopropyl by Organic Functional
groups
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Benzene/ Naphthalene sulfonic
acids (Less susceptible) Rank C by Repeated dose (HESS)
Domain
logical expression index: "ac"
Similarity
boundary:Target:
Nc1c(N=Nc2ccc(Nc3nc(Nc4cccc(S(O)(=O)=O)c4)nc(Cl)n3)cc2S(O)(=O)=O)c(S(O)(=O)=O)cc2cc(S(O)(=O)=O)c(N=Nc3ccc(Nc4nc(Nc5cccc(S(O)(=O)=O)c5)nc(Cl)n4)cc3S(O)(=O)=O)c(O)c12
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "ad"
Referential
boundary: The
target chemical should be classified as Amine AND Aromatic compound AND
Azo compound AND Halogen derivative AND Hydroxy compound AND Phenol AND
Primary amine AND Primary aromatic amine AND Sulfonic acid AND Sulfonic
acid derivative by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "ae"
Referential
boundary: The
target chemical should be classified as Nitrile by Organic functional
groups, Norbert Haider (checkmol)
Domain
logical expression index: "af"
Referential
boundary: The
target chemical should be classified as Amine AND Aromatic compound AND
Azo compound AND Halogen derivative AND Hydroxy compound AND Phenol AND
Primary amine AND Primary aromatic amine AND Sulfonic acid AND Sulfonic
acid derivative by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "ag"
Referential
boundary: The
target chemical should be classified as Aryl chloride by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "ah"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND Group All Melting Point > 200 C by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "ai"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "aj"
Referential
boundary: The
target chemical should be classified as longer than months by Biodeg
ultimate (Biowin 3) ONLY
Domain
logical expression index: "ak"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.38
Domain
logical expression index: "al"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 6.85
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin irritation:
In different studies, 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid has 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 human data for target chemical 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid and its structurally similar read across substances 1-Amino-4-(2'-(4'',6''-dichloro-s-triazin-2-yl)amino)phenylamino)9,10-dihydro-9,10-dioxoanthracene-2,4'-disulphonic acid (CAS: 13324-20-4) and trisodium(2-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-5-hydroxy-6-((2-hydroxy-5-sulphophenyl)azo)naphthalene-1,7-disulphonato(5-))cuprate(3-) (CAS: 16038-15-6). The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
The skin irritation potential of 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was estimated using OECD QSAR toolbox v3.4 with log Pow as the primary descriptor. 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was estimated to be not irritating to the skin of rabbits. Based on the estimated results, 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid can be considered to be not irritating to skin and can be classified under the category “ Not classified” as per CLP regulation.
The above prediction was supported by experimental study summarized in Fiber Reactive Dyes Toxicological Profiles December 1981,PB83-168732 for the structurally similar read across substance 1-Amino-4-(2'-(4'',6''-dichloro-s-triazin-2-yl)amino)phenylamino)9,10-dihydro-9,10-dioxoanthracene-2,4'-disulphonic acid (CAS: 13324-20-4).
1-Amino-4-(2'-(4'',6''-dichloro-s-triazin-2-yl)amino)phenylamino)9,10-dihydro-9,10-dioxoanthracene-2,4'-disulphonic acid was used as a test material to evaluate skin irritation potential .
No skin irritation reactions were observed . Hence, 1-Amino-4-(2'-(4'',6''-dichloro-s-triazin-2-yl) amino)phenylamino) 9,10-dihydro-9, 10-dioxoanthracene-2,4'-disulphonic acid was considered to be not irritating to rabbit skin.
The above experimental data was supported by experimental result summarized in Fiber Reactive Dyes Toxicological Profiles December 1981,PB83-168732 for the structurally similar read across substance trisodium(2-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-5-hydroxy-6-((2-hydroxy-5-sulphophenyl)azo)naphthalene-1,7-disulphonato(5-))cuprate(3-) (CAS: 16038-15-6).
The dermal irritation potential of Trisodium (2-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-5-hydroxy-6-((2-hydroxy-5-sulphophenyl)azo)naphthalene-1,7-disulphonato(5-))cuprate(3-)was assessed in rabbits.
Trisodium(2-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-5-hydroxy-6-((2-hydroxy-5-sulphophenyl)azo)naphthalene-1,7-disulphonato(5-))cuprate(3-)was applied to the skin of rabbits and observed for signs of irritation(dose, duration not mentioned).
No skin irritation effects were observed when Trisodium (2-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-5-hydroxy-6-((2-hydroxy-5-sulphophenyl)azo)naphthalene-1,7-disulphonato(5-))cuprate(3-)was applied to rabbit skin.
Hence,Trisodium(2-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-5-hydroxy-6-((2-hydroxy-5-sulphophenyl)azo)naphthalene-1,7-disulphonato(5-))cuprate(3-)can be considered to be not irritating to skin.
Based on the available data for the target as well as it read across substances;and applying the weight of evidence approach, it can be concluded that 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was not irritating to skin. Itcan be classified under the category “Not Classified” as per CLP regulation.
Eye irritation:
In different studies, 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid has 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 human data for target chemical 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid and its structurally similar read across substances 1-Amino-4-(2'-(4'',6''-dichloro-s-triazin-2-yl)amino)phenylamino)9,10-dihydro-9,10-dioxoanthracene-2,4'-disulphonic acid (CAS: 13324-20-4) and Benzoic acid, 2-((3-((4-chloro-6-((4-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2,5-disulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-hydroxy-5 sulfophenyl)azo)phenylmethyl)azo)-5-sulfo-,pentasodium salt (CAS: 71872-76-9). The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
The eye irritation potential of 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was estimated using OECD QSAR toolbox v 3.4 with log Pow as the primary descriptor. 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was estimated to be irritating to the eye of rabbits. Based on the estimated results, 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid can be considered to be irritating to eye and can be classified under the category “ Category 2 (irritating to eyes) based on GHS criteria” as per CLP regulation.
The above prediction was supported by experimental result summarized inin Fiber Reactive Dyes Toxicological Profiles December 1981,PB83-168732 for the structurally similar read across substance 2-((((3-((4-chloro-6-((4-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2,5-disulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-hydroxy-5 sulfophenyl)azo)phenylmethyl)azo)-5-sulfo-,pentasodium salt ( CAS: 71872-76-9)
The ocular irritation potential of Benzoic acid, 2-((((3-((4-chloro-6-((4-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino) -2,5-disulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-hydroxy-5 sulfophenyl)azo)phenylmethyl)azo)-5-sulfo-,pentasodium salt on rabbit eye.
Positive ocular irritation reactions were observed. Hence, Benzoic acid, 2-((((3-((4-chloro-6-((4-((4-chloro-6-((3-sulfophenyl)amino)- 1,3,5-triazin-2-yl)amino)-2,5-disulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-hydroxy-5 sulfophenyl)azo)phenylmethyl)azo)-5-sulfo-,pentasodium salt was considered to be irritating to rabbit eye.
The above experimental data was further supported by experimental study summarized in The above prediction was supported by experimental result summarized inin Fiber Reactive Dyes Toxicological Profiles December 1981,PB83-168732 for the structurally similar read across substance 1-Amino-4-(2'-(4'',6''-dichloro-s-triazin-2-yl)amino)phenylamino)9,10-dihydro-9,10-dioxoanthracene-2,4'-disulphonic acid (CAS: 13324-20-4).
1-Amino-4-(2'-(4'',6''-dichloro-s-triazin-2-yl)amino)phenylamino)9,10-dihydro-9,10-dioxoanthracene-2,4'-disulphonic acid was used as a test material to evaluate eye irritation potential .
Positive ocular irritation reactions were observed . Hence, 1-Amino-4-(2'-(4'',6''-dichloro-s-triazin-2-yl)amino)phenylamino)9,10-dihydro-9,10-dioxoanthracene-2,4'-disulphonic acid was considered to be irritant to rabbit eye.
Based on the available data for the target as well as it read across substances;and applying the weight of evidence approach, it can be concluded that 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was irritating to eye. Itcan be classified under the category “Category 2 (irritating to eyes) based on GHS criteria” as per CLP regulation.
Justification for classification or non-classification
Based on the available data for the target as well as it read across substances;and applying the weight of evidence approach, it can be concluded that 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was not irritating to skin. Itcan be classified under the category “Not Classified” as per CLP regulation.
Whereas, on the basis of available data for the target as well as it read across substances;and applying the weight of evidence approach, it can be concluded that 4-amino-3,6-bis[[4-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene -2,7-disulphonic acid was irritating to eye. Itcan be classified under the category “Category 2 (irritating to eyes) based on GHS criteria” as per CLP regulation.
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