Ethylbenzenesulphonic acid

Endpoint summary

Description of key information

Skin Sensitization:

The skin sensitization potential of Ethylbenzenesulphonic acid was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor. Ethylbenzenesulphonic acid was predicted to be not sensitizing to the skin of female Dunkin Hartley guinea pigs.

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation

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 from OECD QSAR toolbox v3.3 and the QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

Prediction was done using OECD QSAR toolbox v3.3

GLP compliance:

not specified

Type of study:

other: Estimated data

Specific details on test material used for the study:

- Name of test material: Ethylbenzenesulphonic acid
- Molecular formula: C8H10O3S
- Molecular weight: 186.23 g/mol
- Smiles notation: c1(ccc(CC)cc1)S(O)(=O)=O
- InChl : 1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
- Substance type: Organic
- Physical state: Solid

Species:

guinea pig

Strain:

Dunkin-Hartley

Sex:

female

Details on test animals and environmental conditions:

no data available

Route:

epicutaneous, occlusive

Vehicle:

not specified

Adequacy of induction:

not specified

No.:

#1

Route:

epicutaneous, occlusive

Vehicle:

not specified

Adequacy of challenge:

not specified

No. of animals per dose:

13 guinea pigs

Details on study design:

no data available

Challenge controls:

no data available

Positive control substance(s):

not specified

Vehicle:

not specified

Statistics:

no data available

Positive control results:

no data available

Other effects / acceptance of results:

no data available

Reading:

1st reading

Group:

test chemical

Dose level:

no data available

Clinical observations:

no dermal reactions observed

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 10 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Linear alkylbenzene sulfonates by OECD HPV Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Anionic Surfactants by US-EPA New Chemical Categories

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aromatic compound OR Sulfonic acid OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aromatic Carbon [C] OR Hydroxy, sulfur attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Suflur {v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] OR Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Alkyl arenes OR Overlapping groups OR Sulfonic acid by Organic Functional groups (nested) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Alkyl arenes OR Aryl OR Sulfonic acid by Organic Functional groups ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3 ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.3

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Michael Addition OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-Carbonyl compounds with polarized double bonds  OR Michael Addition >> Polarised Alkenes OR Michael Addition >> Polarised Alkenes >> Polarised Alkene - alkenyl pyridines, pyrazines, pyrimidines or triazines  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 v1.3

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Group 15 - Phosphorus P by Chemical elements

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Alkyl arenes AND Aryl AND Sulfonic acid by Organic Functional groups ONLY

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Alkyl arenes AND Aryl AND Sulfonic acid by Organic Functional groups ONLY

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.4

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.43

Interpretation of results:

other: Negative

Conclusions:

Ethylbenzenesulphonic acid was predicted to be not sensitizing to the skin of female Dunkin Hartley guinea pigs.

Executive summary:

The skin sensitization potential of Ethylbenzenesulphonic acid was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor. Ethylbenzenesulphonic acid was predicted to be not sensitizing to the skin of female Dunkin Hartley guinea pigs.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Skin Sensitization:            

In different studies, Ethylbenzenesulphonic acid has been investigated for potential for dermal sensitization to a greater or lesser extent. The studies are based on in vivo experiments along with predicted data for target chemical and its structurally and functionally similar read across substances, Sodium 4-methylbenzenesulfonate [CAS No: 12068 -03-0] and Sodium cumenesulphonate[CAS: 28348-53-0]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.

The skin sensitization potential of Ethylbenzenesulphonic acid was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor. Ethylbenzenesulphonic acid was predicted to be not sensitizing to the skin of female Dunkin Hartley guinea pigs.

This result is supported by the Buehler test conducted for the structurally and functionally similar read across substance, Sodium 4-methylbenzenesulfonate [CAS No: 12068-03 -0] summarized in International Journal of Toxicology; Vol 30, Issue 6_suppl, pp. 270S - 283S; 2011. The study was performed according to OECD Guideline 406 Guidelines. 20 Dunkin Hartley guinea pigs were used for the study. In induction, the animals were induced dermally at concentration of 42.8 %. After induction, animals were challenged dermally with the same concentration under occlusive conditions (duration of exposure not mentioned). The guinea pigs were observed for signs of dermal irritation and sensitization (observation duration not mentioned).

No known skin reactions were observed at induction as well as at challenge exposure. Thus the chemical sodium 4-methylbenzenesulfonate (CAS No: 12068-03-0) was considered to be not sensitizing to the skin of Dunkin Hartley guinea pigs.

These results are supported by the study summarized in International Journal of Toxicology; Vol 30, Issue 6_suppl, pp. 270S - 283S; 2011; for the structurally and functionally similar read across substance, Sodium cumenesulphonate [CAS: 28348-53-0]. 0.5% aqueous solution of sodium cumenesulphonate in 0.1% aqueous granular detergent was exposed to human skin and observed for dermal reactions (duration not mentioned). No evidence of dermal sensitization was observed when 0.5% aqueous solution of sodium cumenesulphonate in 0.1% aqueous granular detergent was exposed to human skin. Hence, sodium cumenesulphonate can be considered to be not sensitizing 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 Ethylbenzenesulphonic acid was not sensitizing to skin.Comparing the above annotations with the criteria of CLP regulation,Ethylbenzenesulphonic acid can be classified under the category “Not Classified”.

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

Available data for Ethylbenzenesulphonic acid indicates that it is not likely to cause any dermal sensitization to skin.

Ethylbenzenesulphonic acid can be considered to be not sensitizer to skin and can be classified under the category “Not Classified” as per CLP regulation.