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EC number: 273-662-3 | CAS number: 68991-98-0
Endpoint summary
Administrative data
Description of key information
Skin irritation
The dermal irritation potential of target chemical hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) was assessedin various experimental studies which were conducted on rabbits target chemicalhexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) and its structurally similar read across substances2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[2-[4 -[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, sodium salt (1:4) (Reactive Red 198) [CAS: 145017-98-7] and disodium 2,2'-ethene-1,2-diylbis{5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate}) (CAS No: 16090-02-1). The predicted data usingQSAR toolboxhas also been compared with the experimental data.Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) is unable to cause skin irritation and thus considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Eye irritation
An ocular irritation potential of target chemical hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) was assessedin various experimental studies which were conducted on rabbits for target chemicalhexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) and its structurally similar read across substances1,5-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 usingQSAR toolboxhas also been compared with the experimental data.Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) is unable to cause eye damage and thus can be considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
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 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 is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - IUPAC Name: hexasodium 4,4'-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate}
- SMILES:CCN1C(O)=C(N=Nc2cc(Nc3nc(Nc4ccc(C=Cc5ccc(Nc6nc(Nc7cc(N=NC8=C(O)N(CC)C(=O)C(C(N)=O)=C8C)c(S(O)(=O)=O)cc7S(O)(=O)=O)nc(Cl)n6)cc5S(O)(=O)=O) c(S(O)(=O)=O)c4)nc(Cl)n3)c(S(O)(=O)=O)cc2S(O)(=O)=O)C(C)=C(C(N)=O)C1=O
- InChI:1S/C50H44Cl2N18O24S6/c1-5-69-41(73)35(39(53)71)19(3)37(43(69)75)67-65-27-15-25(31(97(83,84)85)17-33(27)99(89,90)91)57-49-61-45(51)59-47(63-49)55-23-11-9-21 (29(13-23)95(77,78)79)7-8-22-10-12-24(14-30(22)96(80,81)82)56-48-60-46(52)62-50(64-48)58-26-16-28(34(100(92,93)94)18-32(26)98(86,87)88)66-68-38-20(4)36(40(54)72)42(74)70(6-2)44(38)76/h7-18,75-76H,5-6H2,1-4H3,(H2,53,71)(H2,54,72)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H2,55,57,59,61,63)(H2,56,58,60,62,64)/b8-7?,67-65+,68-66+
- Molecular Formula: C50H44Cl2N18O24S6.6Na
- Molecular Weight: 1544.3016 g/mole - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- occlusive
- Preparation of test site:
- clipped
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- 24 hours
- Observation period:
- 24 hours
- Number of animals:
- No data available
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 24 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No skin irritation was observed in treated rabbits.
- Interpretation of results:
- other: not irritating
- Conclusions:
- The chemical hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0)was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated results, hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0)can be considered to be not irritating to skin.
- Executive summary:
The dermal irritation potential of hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0)was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor. The chemical hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0)was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated results, hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0)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 6 nearest neighbours
Domain logical expression:Result: Out of 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 (
not "ad")
)
)
and ("ae"
and (
not "af")
)
)
and ("ag"
and (
not "ah")
)
)
and ("ai"
and (
not "aj")
)
)
and ("ak"
and (
not "al")
)
)
and ("am"
and "an" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Iminium Ion
Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
by DNA binding by OECD
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition AND
Nucleophilic addition >> Addition to carbon-hetero double bonds AND
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones AND SNAr AND SNAr >> Nucleophilic aromatic substitution on
activated aryl and heteroaryl compounds AND SNAr >> Nucleophilic
aromatic substitution on activated aryl and heteroaryl compounds >>
Activated aryl and heteroaryl compounds by Protein binding by OASIS v1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Acylation Involving a Leaving group AND Acylation >> Direct
Acylation Involving a Leaving group >> Acetates AND SNAr AND SNAr >>
Nucleophilic aromatic substitution AND SNAr >> Nucleophilic aromatic
substitution >> Halo-triazines by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Acrylamides AND
Triazines, Aromatic AND Vinyl/Allyl Alcohols by Aquatic toxicity
classification by ECOSAR
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 Non binder, non cyclic structure
by Estrogen Receptor Binding
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, without 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 Strong binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition AND
Nucleophilic addition >> Addition to carbon-hetero double bonds AND
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones AND SNAr AND SNAr >> Nucleophilic aromatic substitution on
activated aryl and heteroaryl compounds AND SNAr >> Nucleophilic
aromatic substitution on activated aryl and heteroaryl compounds >>
Activated aryl and heteroaryl compounds by Protein binding by OASIS v1.4
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as SN2 >> SN2 Reaction at a sp3
carbon atom by Protein binding by OASIS v1.4
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition AND
Nucleophilic addition >> Addition to carbon-hetero double bonds AND
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones AND SNAr AND SNAr >> Nucleophilic aromatic substitution on
activated aryl and heteroaryl compounds AND SNAr >> Nucleophilic
aromatic substitution on activated aryl and heteroaryl compounds >>
Activated aryl and heteroaryl compounds by Protein binding by OASIS v1.4
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as SN2 >> Ring opening SN2 reaction
>> Epoxides, Aziridines and Sulfuranes by Protein binding by OASIS v1.4
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition AND
Nucleophilic addition >> Addition to carbon-hetero double bonds AND
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones AND SNAr AND SNAr >> Nucleophilic aromatic substitution on
activated aryl and heteroaryl compounds AND SNAr >> Nucleophilic
aromatic substitution on activated aryl and heteroaryl compounds >>
Activated aryl and heteroaryl compounds by Protein binding by OASIS v1.4
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Schiff base formation OR Schiff
base formation >> Direct acting Schiff base formers OR Schiff base
formation >> Direct acting Schiff base formers >> 1,2-Dicarbonyls and
1,3-Dicarbonyls OR SN2 OR SN2 >> Interchange reaction with sulphur
containing compounds OR SN2 >> Interchange reaction with sulphur
containing compounds >> Thiols and disulfide compounds by Protein
binding by OASIS v1.4
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Transition
Metals by Groups of elements
Domain
logical expression index: "s"
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: "t"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P by
Chemical elements
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Acrylamide AND Alkene AND Allyl
AND Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl
halide AND Azo AND Cyclo conjugated system AND Enol AND Lactams AND
Organic amide and thioamide AND Oxopyridine AND Pyridone AND Sulfonic
acid AND Triazine AND Unsaturated heterocyclic amine AND Unsaturated
heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Acetoxy by Organic Functional
groups
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Acrylamide AND Alkene AND Allyl
AND Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl
halide AND Azo AND Cyclo conjugated system AND Enol AND Lactams AND
Organic amide and thioamide AND Oxopyridine AND Pyridone AND Sulfonic
acid AND Triazine AND Unsaturated heterocyclic amine AND Unsaturated
heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Oxazolidine derivatives by
Organic Functional groups
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Acrylamide AND Alkene AND Allyl
AND Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl
halide AND Azo AND Cyclo conjugated system AND Enol AND Lactams AND
Organic amide and thioamide AND Oxopyridine AND Pyridone AND Sulfonic
acid AND Triazine AND Unsaturated heterocyclic amine AND Unsaturated
heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Melamine by Organic Functional
groups
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Acrylamide AND Alkene AND Allyl
AND Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl
halide AND Azo AND Cyclo conjugated system AND Enol AND Lactams AND
Organic amide and thioamide AND Oxopyridine AND Pyridone AND Sulfonic
acid AND Triazine AND Unsaturated heterocyclic amine AND Unsaturated
heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Phenol by Organic Functional
groups
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as Acrylamide AND Alkene AND Allyl
AND Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl
halide AND Azo AND Cyclo conjugated system AND Enol AND Lactams AND
Organic amide and thioamide AND Oxopyridine AND Pyridone AND Sulfonic
acid AND Triazine AND Unsaturated heterocyclic amine AND Unsaturated
heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "ad"
Referential
boundary: The
target chemical should be classified as Urea derivatives by Organic
Functional groups
Domain
logical expression index: "ae"
Referential
boundary: The
target chemical should be classified as Acrylamide AND Alkene AND Allyl
AND Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl
halide AND Azo AND Cyclo conjugated system AND Enol AND Lactams AND
Organic amide and thioamide AND Oxopyridine AND Pyridone AND Sulfonic
acid AND Triazine AND Unsaturated heterocyclic amine AND Unsaturated
heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "af"
Referential
boundary: The
target chemical should be classified as Naphtalene OR Nitrobenzene by
Organic Functional groups
Domain
logical expression index: "ag"
Referential
boundary: The
target chemical should be classified as Acrylamide AND Alkene AND Allyl
AND Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl
halide AND Azo AND Cyclo conjugated system AND Enol AND Lactams AND
Organic amide and thioamide AND Oxopyridine AND Pyridone AND Sulfonic
acid AND Triazine AND Unsaturated heterocyclic amine AND Unsaturated
heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "ah"
Referential
boundary: The
target chemical should be classified as Saturated heterocyclic amine by
Organic Functional groups
Domain
logical expression index: "ai"
Referential
boundary: The
target chemical should be classified as Acrylamide AND Alkene AND Allyl
AND Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl
halide AND Azo AND Cyclo conjugated system AND Enol AND Lactams AND
Organic amide and thioamide AND Oxopyridine AND Pyridone AND Sulfonic
acid AND Triazine AND Unsaturated heterocyclic amine AND Unsaturated
heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "aj"
Referential
boundary: The
target chemical should be classified as Enol by Organic Functional groups
Domain
logical expression index: "ak"
Referential
boundary: The
target chemical should be classified as Acrylamide AND Alkene AND Allyl
AND Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl
halide AND Azo AND Cyclo conjugated system AND Enol AND Lactams AND
Organic amide and thioamide AND Oxopyridine AND Pyridone AND Sulfonic
acid AND Triazine AND Unsaturated heterocyclic amine AND Unsaturated
heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "al"
Referential
boundary: The
target chemical should be classified as Ammonium salt by Organic
Functional groups
Domain
logical expression index: "am"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.329
Domain
logical expression index: "an"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 11.4
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 version 3.4 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Data is from OECD QSAR toolbox version 3.4 and QMRF report has been attached
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - IUPAC Name: hexasodium 4,4'-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate}
- SMILES:CCN1C(O)=C(N=Nc2cc(Nc3nc(Nc4ccc(C=Cc5ccc(Nc6nc(Nc7cc(N=NC8=C(O)N(CC)C(=O)C(C(N)=O)=C8C)c(S(O)(=O)=O)cc7S(O)(=O)=O)nc(Cl)n6)cc5S(O)(=O)=O) c(S(O)(=O)=O)c4)nc(Cl)n3)c(S(O)(=O)=O)cc2S(O)(=O)=O)C(C)=C(C(N)=O)C1=O
- InChI:1S/C50H44Cl2N18O24S6/c1-5-69-41(73)35(39(53)71)19(3)37(43(69)75)67-65-27-15-25(31(97(83,84)85)17-33(27)99(89,90)91)57-49-61-45(51)59-47(63-49)55-23-11-9-21 (29(13-23)95(77,78)79)7-8-22-10-12-24(14-30(22)96(80,81)82)56-48-60-46(52)62-50(64-48)58-26-16-28(34(100(92,93)94)18-32(26)98(86,87)88)66-68-38-20(4)36(40(54)72)42(74)70(6-2)44(38)76/h7-18,75-76H,5-6H2,1-4H3,(H2,53,71)(H2,54,72)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H2,55,57,59,61,63)(H2,56,58,60,62,64)/b8-7?,67-65+,68-66+
- Molecular Formula: C50H44Cl2N18O24S6.6Na
- Molecular Weight: 1544.3016 g/mole - 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:
- No data available
- Duration of treatment / exposure:
- single application
- Observation period (in vivo):
- 72 hours
- Duration of post- treatment incubation (in vitro):
- No data available
- Number of animals or in vitro replicates:
- No data available
- 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 eye irritation was observed in treated guinea pigs.
- Interpretation of results:
- other: not irritating
- Conclusions:
- The chemical hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0)was estimated to be not irritating to the eyes of New Zealand White rabbits. Based on the estimated results, hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
- Executive summary:
The ocular irritation potential of hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0)was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor. The chemical hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0)was estimated to be not irritating to the eyes of New Zealand White rabbits. Based on the estimated results, hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0)can be considered to be not irritating to eyes and can be classified under the category “Not Classified” 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 (
not "ad")
)
)
and ("ae"
and (
not "af")
)
)
and ("ag"
and (
not "ah")
)
)
and ("ai"
and (
not "aj")
)
)
and ("ak"
and (
not "al")
)
)
and ("am"
and "an" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Iminium Ion
Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
by DNA binding by OECD
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition AND
Nucleophilic addition >> Addition to carbon-hetero double bonds AND
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones AND SNAr AND SNAr >> Nucleophilic aromatic substitution on
activated aryl and heteroaryl compounds AND SNAr >> Nucleophilic
aromatic substitution on activated aryl and heteroaryl compounds >>
Activated aryl and heteroaryl compounds by Protein binding by OASIS v1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Acylation Involving a Leaving group AND Acylation >> Direct
Acylation Involving a Leaving group >> Acetates AND SNAr AND SNAr >>
Nucleophilic aromatic substitution AND SNAr >> Nucleophilic aromatic
substitution >> Halo-triazines by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Acrylamides AND
Triazines, Aromatic AND Vinyl/Allyl Alcohols by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation OR AN2 >> Schiff
base formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives 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 >> N-Hydroxyethyl Lactams OR Non-covalent interaction >>
DNA intercalation >> Polycyclic Aromatic Hydrocarbon and
Naphthalenediimide Derivatives OR Radical OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >>
N,N-Dialkyldithiocarbamate Derivatives OR Radical >> Radical mechanism
via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic
Amines OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium
ion species OR SN1 >> Alkylation after metabolically formed carbenium
ion species >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide
Derivatives OR SN1 >> Nucleophilic attack after carbenium ion formation
OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific
Acetate Esters OR SN1 >> Nucleophilic attack after nitrenium ion
formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >>
Single-Ring Substituted Primary Aromatic Amines OR SN2 OR SN2 >>
Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >>
Acylation involving a leaving group after metabolic activation OR SN2 >>
Acylation involving a leaving group after metabolic activation >>
Geminal Polyhaloalkane Derivatives 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 and
Naphthalenediimide Derivatives OR SN2 >> Direct acylation involving a
leaving group OR SN2 >> Direct acylation involving a leaving group >>
Acyl Halides OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate
Esters OR SN2 >> Nucleophilic substitution at sp3 carbon atom after
thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at
sp3 carbon atom after thiol (glutathione) conjugation >> Geminal
Polyhaloalkane Derivatives by DNA binding by OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Iminium Ion
Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and
Isothiocyanates >> Isocyanates OR Acylation >> P450 Mediated Activation
to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated
Activation to Isocyanates or Isothiocyanates >> Formamides OR Michael
addition OR Michael addition >> P450 Mediated Activation of Heterocyclic
Ring Systems OR Michael addition >> P450 Mediated Activation of
Heterocyclic Ring Systems >> Thiophenes-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 >> Polarised Alkenes-Michael addition OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated amides OR Michael addition >> Polarised Alkenes-Michael
addition >> Alpha, beta- unsaturated esters OR No alert found OR SN1 >>
Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic
azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >>
Nitrenium Ion formation >> Aromatic phenylureas OR SN1 >> Nitrenium Ion
formation >> Tertiary (unsaturated) heterocyclic amine OR SN1 >>
Nitrenium Ion formation >> Tertiary aromatic amine OR SN2 OR SN2 >> P450
Mediated Epoxidation OR SN2 >> P450 Mediated Epoxidation >>
Thiophenes-SN2 by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Acylation Involving a Leaving group AND Acylation >> Direct
Acylation Involving a Leaving group >> Acetates AND SNAr AND SNAr >>
Nucleophilic aromatic substitution AND SNAr >> Nucleophilic aromatic
substitution >> Halo-triazines by Protein binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acylation >> Direct Acylation
Involving a Leaving group >> Azlactone OR Acylation >> Ring Opening
Acylation OR Acylation >> Ring Opening Acylation >> alpha-Lactams OR
Michael addition OR Michael addition >> Acid imides OR Michael addition
>> Acid imides >> Acid imides-MA OR No alert found OR SN2 OR SN2 >> SN2
reaction at a sulphur atom OR SN2 >> SN2 reaction at a sulphur atom >>
Disulfides OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2
reaction at sp3 carbon atom >> alpha-Halocarbonyls OR SNAr >>
Nucleophilic aromatic substitution >> Activated halo-benzenes by Protein
binding by OECD
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Group 17 - Halogens F by
Chemical elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition AND
Nucleophilic addition >> Addition to carbon-hetero double bonds AND
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones AND SNAr AND SNAr >> Nucleophilic aromatic substitution on
activated aryl and heteroaryl compounds AND SNAr >> Nucleophilic
aromatic substitution on activated aryl and heteroaryl compounds >>
Activated aryl and heteroaryl compounds by Protein binding by OASIS v1.4
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Radical reactions >> ROS
Generation by Protein binding by OASIS v1.4
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Pyrrolidones by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "q"
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: "r"
Referential
boundary: The
target chemical should be classified as Group CNHal Aqueous Solubility <
0.004 g/L OR Group CNHal Aqueous Solubility < 0.1 g/L by Eye
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "s"
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: "t"
Referential
boundary: The
target chemical should be classified as Group All log Kow < -3.1 by Eye
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "u"
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: "v"
Referential
boundary: The
target chemical should be classified as Group All log Kow > 9 by Eye
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as alpha,beta-unsaturated carbonyls
AND H-acceptor-path3-H-acceptor by in vivo mutagenicity (Micronucleus)
alerts by ISS
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as N-methylol derivatives OR No
alert found by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "y"
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: "z"
Referential
boundary: The
target chemical should be classified as Group CNS Molecular Weight > 620
g/mol by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Acrylamide AND Alkene AND Allyl
AND Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl
halide AND Azo AND Cyclo conjugated system AND Enol AND Lactams AND
Organic amide and thioamide AND Oxopyridine AND Pyridone AND Sulfonic
acid AND Triazine AND Unsaturated heterocyclic amine AND Unsaturated
heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Dihydropurinedione by Organic
Functional groups
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as Acrylamide AND Alkene AND Allyl
AND Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl
halide AND Azo AND Cyclo conjugated system AND Enol AND Lactams AND
Organic amide and thioamide AND Oxopyridine AND Pyridone AND Sulfonic
acid AND Triazine AND Unsaturated heterocyclic amine AND Unsaturated
heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "ad"
Referential
boundary: The
target chemical should be classified as Fused saturated heterocycles by
Organic Functional groups
Domain
logical expression index: "ae"
Referential
boundary: The
target chemical should be classified as Acrylamide AND Alkene AND Allyl
AND Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl
halide AND Azo AND Cyclo conjugated system AND Enol AND Lactams AND
Organic amide and thioamide AND Oxopyridine AND Pyridone AND Sulfonic
acid AND Triazine AND Unsaturated heterocyclic amine AND Unsaturated
heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "af"
Referential
boundary: The
target chemical should be classified as Ether, cyclic by Organic
Functional groups
Domain
logical expression index: "ag"
Referential
boundary: The
target chemical should be classified as Acrylamide AND Alkene AND Allyl
AND Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl
halide AND Azo AND Cyclo conjugated system AND Enol AND Lactams AND
Organic amide and thioamide AND Oxopyridine AND Pyridone AND Sulfonic
acid AND Triazine AND Unsaturated heterocyclic amine AND Unsaturated
heterocyclic fragment by Organic Functional groups
Domain
logical expression index: "ah"
Referential
boundary: The
target chemical should be classified as Aliphatic Amine, primary by
Organic Functional groups
Domain
logical expression index: "ai"
Referential
boundary: The
target chemical should be classified as Acrylamide AND Alkene AND Allyl
AND Aromatic amine AND Aromatic heterocyclic halide AND Aryl AND Aryl
halide AND Azo AND Enol AND Lactams AND Overlapping groups AND
Oxopyridine AND Pyridone AND Sulfonic acid AND Unsaturated heterocyclic
amine AND Unsaturated heterocyclic fragment by Organic Functional groups
(nested)
Domain
logical expression index: "aj"
Referential
boundary: The
target chemical should be classified as Alkane, branched with tertiary
carbon by Organic Functional groups (nested)
Domain
logical expression index: "ak"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND Carbonic
acid derivative AND CO2 derivative (general) AND Halogen derivative AND
Heterocyclic compound AND Oxohetarene AND Sulfonic acid AND Sulfonic
acid derivative by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "al"
Referential
boundary: The
target chemical should be classified as Carboxylic acid subst. imide by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "am"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.394
Domain
logical expression index: "an"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.69
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin irritation:
Various studieshas been investigated for the test chemicalhexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) to observe the potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits for target chemicalhexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) and its structurally similar read across substancesHexasodium;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 disodium 2,2'-ethene-1,2-diylbis{5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate}) (CAS No: 16090-02-1).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for test chemicalhexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) .The chemical hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) is estimated to be not irritating to skin of rabbits.
The skin irritation study was conducted by U.S. Consumer Product Safety Commission {Fiber Reactive Dyes Toxicological Profiles December 1981,PB83-168732} for read across substance 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] that supported the above mentioned result. 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 when Reactive Green 19was applied to rabbit skin. Hence, Reactive Green 19 [CAS: 61931-49-5] can be considered to be not irritating to skin.
The above results were further supported by the experimental study summarized by OECD SIDS {SIDS Initial Assessment Report For SIAM 21- FLUORESCENT BRIGHTENER FWA-1; Washington, D.C; U.S.A., 18-20 October 2005} in rabbits for read across chemical disodium 2,2'-ethene-1,2-diylbis{5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate})/ FLUORESCENT BRIGHTENER FWA-1 (CAS No: 16090-02-1). The test was performed on 3 male and 3 female New Zealand White or Russian breed rabbits weighing 1.7 to 3.0 kg. Before treatment, the entire back and the flank of each animal were shaved with an electric clipper and immediately before treatment start the shaven skin on the left flank was slightly scarified. 0.5 g FLUORESCENT BRIGHTENER FWA-1moistened with water was applied on both the flanks each animal under semi-occlusive conditions for 24 hours .Only results on intact skin areas at the 24-, 48- and 72 hour readings were used for assessment of skin irritation potential and were used in calculating the respective mean values. The scoring of skin reactions was performed 0 (immediately) 24, 48, and 72 hours.No signs of erythema or edema were observed. The mean scores for Erythema and edema were 0.0 at 24 and 48 hours (72 hours: not evaluated). Based on these observations, disodium 2,2'-ethene-1,2-diylbis{5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate})/ FLUORESCENT BRIGHTENER FWA-1 (CAS No: 16090-02-1) can be considered to be not irritating to rabbit skin.
Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) is unable to cause skin irritation and considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Eye irritation:
In different studies,the test chemicalhexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) has been investigated for potential for ocular irritationto a greater or lesser extent. The studies are based on in vivo experiments in rabbits for target chemicalhexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) its structurally similar read across substances 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 and summarized as below;
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for test chemicalhexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) .The chemical hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) is estimated to be not irritating to eye of rabbits.
Above result was further supported by the ocular irritation studies reported by U.S. Consumer Product Safety Commission {Fiber Reactive Dyes Toxicological Profiles December 1981,PB83-168732} for 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 4 were 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 and REACTIVE ORANGE 4 can be considered to be not irritating to eyes.
Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) is unable to cause eye irritation and considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Justification for classification or non-classification
The skin and eye irritation potential of test chemical hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) and its structurally similar read across substanceswere observed in various studies. The results obtained from these studies indicates that the chemical hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) is unlikely to cause skin and eye irritation. Hence hexasodium 4,4’-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo- 1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} (CAS No: 68991-98-0) can be classified under the category “Not Classified” for skin and eye as per CLP.
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