7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[vinylsulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid, sodium salt

Eye irritation

Administrative data

Endpoint:

eye irritation: in vivo

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: data from QSAR prediction

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: predicted data

Title:

[R]: not irritating; Estimation for Irritation / Corrosion for CAS 94158-80-2

Author:

Sustainability Support Services (Europe) AB

Year:

2016

Bibliographic source:

SSS QSAR Prediction Team

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

other: predicted data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Test material

Test material information

Constituent 1

Reference substance name:

7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[vinylsulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid, sodium salt

EC Number:

303-153-4

EC Name:

7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[vinylsulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid, sodium salt

Cas Number:

94158-80-2

Molecular formula:

C28H22ClN9O12S4.xNa

IUPAC Name:

trisodium;7-[[2-(carbamoylamino)-4-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate

Constituent 2

Reference substance name:

1,3,6-naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amin o]phenyl]azo]-, sodium salt

IUPAC Name:

1,3,6-naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amin o]phenyl]azo]-, sodium salt

Details on test material:

SMILES:C=CS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(N=Nc4cc5c(cc4S(O)(=O)=O)cc(S(O)(=O)=O)cc5S(O)(=O)=O)c(NC(N)=O)c3)nc(Cl)n2)cc1

Test animals / tissue source

Species:

rabbit

Strain:

New Zealand White

Test system

Vehicle:

unchanged (no vehicle)

Amount / concentration applied:

100 mg

Observation period (in vivo):

72 hours

Number of animals or in vitro replicates:

3

Results and discussion

In vivo

Results

Results 1

Irritation parameter:

iris score

Basis:

mean

Time point:

other: overall at 24, 48 and 72hours

Score:

0

Remarks on result:

other: max level of irritation

Results 2

Irritation parameter:

cornea opacity score

Basis:

mean

Time point:

other: overall 24, 48 and 72 hours

Score:

0

Remarks on result:

other: max level of irritation

Results 3

Irritation parameter:

chemosis score

Basis:

mean

Time point:

other: overall 24, 48 and 72 hours

Score:

0

Remarks on result:

other: max level of irritation

Any other information on results incl. tables

Estimation method: Takes mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((("a" or "b" or "c" or "d" or "e" or "f" or "g" )  and ("h" and ( not "i") )  )  and ("j" and ( not "k") )  )  and ("l" and ( not "m") )  )  and "n" )  and ("o" and "p" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Moderate reactive AND Moderate reactive >> Activated 1,3,5-triazine derivatives AND Not possible to classify according to these rules by DPRA Cysteine peptide depletion

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic phenylureas by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Moderate reactive AND Moderate reactive >> Activated 1,3,5-triazine derivatives by DPRA Cysteine peptide depletion

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as High reactive AND High reactive >> Activated 1,3,5-triazine derivatives by DPRA Lysine peptide depletion

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> Michael addition on polarised Alkenes AND Michael addition >> Michael addition on polarised Alkenes >> Polarised Alkenes - sulfones  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: "f"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> Polarised Alkenes AND Michael addition >> Polarised Alkenes >> Polarised alkene - sulfinyl AND Michael addition >> Polarised Alkenes >> Polarised alkene - sulfone AND SNAr AND SNAr >> Nucleophilic aromatic substitution AND SNAr >> Nucleophilic aromatic substitution >> Halo-triazines by Protein binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Highly reactive (GSH) AND Highly reactive (GSH) >> Phenyl vinyl sulfone (MA) by Protein binding potency

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinoneimines OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR 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 Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> ROS formation after GSH depletion (indirect) OR Radical >> ROS formation after GSH depletion (indirect) >> Quinoneimines 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 OR SN2 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 >> 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: "j"

Referential boundary: The target chemical should be classified as Moderate reactive AND Moderate reactive >> Activated 1,3,5-triazine derivatives by DPRA Cysteine peptide depletion

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by DPRA Cysteine peptide depletion

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Halogens AND Non-Metals by Groups of elements

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Alkali Earth OR Transition Metals by Groups of elements

Domain logical expression index: "n"

Similarity boundary:Target: C=CS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(N=Nc4cc5c(cc4S(O)(=O)=O)cc(S(O)(=O)=O)cc5S(O)(=O)=O)c(NC(N)=O)c3)nc(Cl)n2)cc1
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.93

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.25

Applicant's summary and conclusion

Interpretation of results:

not irritating

Conclusions:

The substance, 1,3,6-naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amin o]phenyl]azo]-, sodium salt was estimated to be non- irritating to rabbit eyes.

Executive summary:

The ocular irritation potential of 1,3,6-naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amin o]phenyl]azo]-, sodium salt was predicted using OECD QSAR toolbox version 3.3

The substance, 1,3,6-naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amin o]phenyl]azo]-, sodium salt was estimated to be non- irritating to rabbit eyes.