Registration Dossier

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
Reference
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:
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 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

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

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.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (not irritating)

Eye irritation

Link to relevant study records
Reference
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:
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

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

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.

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.