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

Endpoint summary

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation: in vivo (non-LLNA)

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: As mentioned below

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Type of study:

guinea pig maximisation test

Justification for non-LLNA method:

not specified

Species:

guinea pig

Strain:

Dunkin-Hartley

Sex:

male/female

Details on test animals and environmental conditions:

Source: Kleintierfarm Madoerin AG, CH 4414, Fuellinsdorf, Switzerland
- Age at study initiation: 8-9 weeks
- Weight at study initiation: Males: 375-473g, Females: 376-495g
- Housing: Individually in Makrolon type-3 cages with standard softwood bedding ("Lignocel", Schill AG, 4132 Muttenz, Switzerland).
- Diet (e.g. ad libitum): Pelleted standard 342 Kliba, Batch 33/86 and 34/87 guinea pig breeding/ maintenance diet ("Kliba", Klingentalmuehle AG, 4303 Kaiseraugst, Switzerland) ad libitum.
- Water (e.g. ad libitum): Community tap water from Itingen ad libitum
- Acclimation period: One week under test conditions after veterinary examination.

ENVIRONMENTAL CONDITIONS
- Temperature (°C): 22 ± 3
- Humidity (%): 40-70
- Air changes (per hr): 10-15
- Photoperiod (hrs dark / hrs light): 12/12

Route:

intradermal and epicutaneous

Vehicle:

physiological saline

Concentration / amount:

Intradermal injections (0.1 mL/site) at concentrations of 0.1, 0.3, 0.5, 1, 3 and 5 % of the test article.
- Epidermal applications: 3, 5, 10 and 25 % of the test article.

Route:

epicutaneous, occlusive

Vehicle:

physiological saline

Concentration / amount:

Intradermal injections (0.1 mL/site) at concentrations of 0.1, 0.3, 0.5, 1, 3 and 5 % of the test article.
- Epidermal applications: 3, 5, 10 and 25 % of the test article.

No. of animals per dose:

10

Reading:

1st reading

Hours after challenge:

24

Group:

test chemical

No. with + reactions:

0

Total no. in group:

10

Clinical observations:

not sensitising

Remarks on result:

other: Reading: 1st reading. . Hours after challenge: 24.0. Group: test group. No with. + reactions: 0.0. Total no. in groups: 10.0. Clinical observations: not sensitising.

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
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 ("k" and ( not "l") )  )  and ("m" and ( not "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 No superfragment by Superfragments ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for Chromosomal aberration by OASIS v.1.2

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Acylation involving an activated (glucuronidated) sufonamide group OR Acylation >> Acylation involving an activated (glucuronidated) sufonamide group >> Arenesulphonamides OR AN2 OR AN2 >> Nucleophilic addition at polarized N-functional double bond OR AN2 >> Nucleophilic addition at polarized N-functional double bond >> Arenesulphonamides by Protein binding alerts for Chromosomal aberration by OASIS v.1.2

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "n"

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: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.481

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.771

Interpretation of results:

not sensitising

Conclusions:

The test substance 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4-((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt is estimated to be not sensitizing to the guinea pig skin.

Executive summary:

The skin sensitization potential for 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)- 4-((4-chloro-6-( (4-(ethenylsulfonyl) phenyl) amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt is estimated using OECD QSAR toolbox version 3.3. The test substance 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4- ((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)- 1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt is estimated to be not sensitizing to the guinea pig skin.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Skin sensitization

The skin sensitization potential for1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)- 4-((4-chloro-6-( (4-(ethenylsulfonyl) phenyl) amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium saltis estimated using OECD QSAR toolbox version 3.3. The test substance 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4- ((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)- 1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt is estimated to be not sensitizing to the guinea pig skin.

On the basis of available information for the target, the test substance can be considered as non sensitizing to skin.

Migrated from Short description of key information:

The skin sensitization potential for 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)- 4-((4-chloro-6-( (4-(ethenylsulfonyl) phenyl) amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt is estimated using OECD QSAR toolbox version 3.3. The test substance 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4- ((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)- 1,3,5-triazin-2-yl)amino)phenyl)azo)-,  sodium salt is estimated to be not sensitizing to the guinea pig skin.

Justification for selection of skin sensitisation endpoint:

The skin sensitization potential for 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)- 4-((4-chloro-6-( (4-(ethenylsulfonyl) phenyl) amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt is estimated using OECD QSAR toolbox version 3.3. The test substance 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4- ((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)- 1,3,5-triazin-2-yl)amino)phenyl)azo)-,  sodium salt is estimated to be not sensitizing to the guinea pig skin.

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

The test substance 1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4- ((4-chloro-6-((4-(ethenylsulfonyl)phenyl)amino)- 1,3,5-triazin-2-yl)amino)phenyl)azo)-, sodium salt isclassified as not sensitizing