2-aminotoluene-4-sulphonic acid

Endpoint summary

Description of key information

Skin sensitization:

The skin sensitization potential of methyl(trioctyl)azanium chloride was estimated using OECD QSAR toolbox v3.3 with log Pow as the primary descriptor. methyl(trioctyl)azanium chloride was estimated to be not sensitizing to the skin of  guinea pig. Based on the estimated results, methyl(trioctyl)azanium chloride can be considered to be not sensitizing to skin and can be classified under the category “Not classified” as per CLP regulation.

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation: in vivo (non-LLNA)

Remarks:

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 3.3 and QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

Prediction was done by using OECD QSAR toolbox v3.3

GLP compliance:

not specified

Type of study:

guinea pig maximisation test

Justification for non-LLNA method:

Not specified

Specific details on test material used for the study:

- Name of test material (IUPAC name): 2-aminotoluene-4-sulphonic acid
- Molecular formula: C7H9NO3S
- Molecular weight: 187.218 g/mol
- Smiles notation: O=S(=O)(O)c1ccc(c(N)c1)C
- InChl: 1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
- Substance type: Organic
- Physical state: Solid powder (white to pinkish white)

Species:

guinea pig

Strain:

not specified

Sex:

not specified

Details on test animals and environmental conditions:

No data available

Route:

other: not specified

Vehicle:

not specified

Concentration / amount:

not specified

Day(s)/duration:

not specified

Adequacy of induction:

not specified

No.:

#1

Route:

other: not specified

Vehicle:

not specified

Concentration / amount:

not specified

Day(s)/duration:

not specified

Adequacy of challenge:

not specified

No. of animals per dose:

not specified

Details on study design:

not specified

Challenge controls:

not specified

Positive control substance(s):

not specified

Reading:

1st reading

Group:

test chemical

Dose level:

not specified

No. with + reactions:

0

Clinical observations:

No skin allergic reaction estimated

Remarks on result:

no indication of skin sensitisation

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 11 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Moderate binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acid moiety OR Anilines (Hindered) by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines by DNA binding by OASIS v.1.3 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 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 >> Hydroquinones OR SN1 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 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 No superfragment by Superfragments ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Amine AND Aromatic compound 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: "i"

Referential boundary: The target chemical should be classified as Carboxylic acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Amine AND Aromatic compound 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: "k"

Referential boundary: The target chemical should be classified as Thioether by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.14

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.18

Interpretation of results:

other: Not sensitizing

Conclusions:

Methyl(trioctyl)azanium chloride was considered to be not skin sensitizer.

Executive summary:

The skin sensitization potential of methyl(trioctyl)azanium chloride was estimated using OECD QSAR toolbox v3.3 with log Pow as the primary descriptor. methyl(trioctyl)azanium chloride was estimated to be not sensitizing to the skin of  guinea pig. Based on the estimated results, methyl(trioctyl)azanium chloride can be considered to be not sensitizing to skin and can be classified under the category “Not classified” as per CLP regulation.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Skin sensitization:

In different studies, 2-aminotoluene-4-sulphonic acid has been investigated for potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with human data for target chemical 2-aminotoluene-4-sulphonic acid and its structurally similar read across substances 2-phenyl-1H-benzimidazole-5-sulphonic acid (CAS No. 27503-81-7) and 4-methyl benzenesulphonic acid (104-15-4). The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.

The skin sensitization potential of methyl(trioctyl)azanium chloride was estimated using OECD QSAR toolbox v3.3 with log Pow as the primary descriptor. methyl(trioctyl)azanium chloride was estimated to be not sensitizing to the skin of  guinea pig. Based on the estimated results, methyl(trioctyl)azanium chloride can be considered to be not sensitizing to skin and can be classified under the category “Not classified” as per CLP regulation.

The above predicted data was further supported by experimental result summarized in OPINION ON PHENYLBENZIMIDAZOLE SULFONIC ACID AND ITS SALTS- HEALTH AND CONSUMER PROTECTION GENERAL 19 December 2006 for structurally similar read across substance 2-phenyl-1H-benzimidazole-5-sulphonic acid (CAS No. 27503-81-7)

The skin sensitisation study was conducted according to OECD guideline 406 on guinea pigs by Magnusson and Kligman test to determine its sensitisation potential of 2-phenyl-1H-benzimidazole-5-sulphonic acid. 20 test group and 10 negative control groups were used in this study. Intradermal injections of 0.1ml Freund’s complete adjuvant in water 2 -phenyl-1H-benzimidazole-5 -sulphonic acid 1% w/v in arachis oil, and Freund’s test material 1% w/v in arachis oil (1:1) into three separate sites. After 1 week, a single topical application of 0.2 – 0.3 ml test material 50% w/w in arachis oil under occlusion for 48 hours. On day 21 animals were challenged with0.1-0.2 ml 2-phenyl-1H-benzimidazole-5-sulphonic acid and 10% w/w in arachis oil. No reactions were observed. Thus, from the study it can be concluded that the substance 2-phenyl-1H-benzimidazole-5-sulphonic acid is not a skin sensitiser.

The above experimental data was further supported by experimental result summarized in IUCLID Dataset - Toluene-4-Sulphonic Acid, European Chemicals Bureau (ECB) 2000 forstructurally similar read across substance 4-methyl benzenesulphonic acid (104-15-4).

4-methyl benzenesulphonic acid was used as a test material to evaluate skin sensitization potential according to OECD Guideline 406 "Skin Sensitization" on guinea pigs. No skin allergic reactions were observed. Hence, 4-methyl benzenesulphonic acid is considered to be not sensitizing to guinea pig skin.

 Based on the available data for the target and read across substances and applying the weight of evidence approach,2-aminotoluene-4-sulphonic acidcan be considered to be not sensitizing to skin.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.

 

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

Based on the available data for the target and read across substances and applying the weight of evidence approach,2-aminotoluene-4-sulphonic acidcan be considered to be not sensitizing to skin.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.