Ethylbenzenesulphonic acid

Endpoint summary

Description of key information

Prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose oral toxicity was predicted for the test compound 2-ethylbenzenesulfonic acid (57352-34-8). The study assumed the use of male and female Crj: CD(SD)rats in chronic study of 90 days . No significant alterations were noted at the dose level of 722.722mg/Kg bw/day. The predicted No Observed Adverse Effect Level (NOAEL) for 2-ethylbenzenesulfonic acid is considered to be 722.722mg/Kg bw/day. Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.

Key value for chemical safety assessment

Repeated dose toxicity: via oral route - systemic effects

Link to relevant study records

Reference

Endpoint:

chronic toxicity: oral

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:

Prediction is done using OECD QSAR Toolbox version 3.3 and the supporting QMRF report has been attached

Qualifier:

equivalent or similar to guideline

Guideline:

other: As mention below

Principles of method if other than guideline:

Prediction is done using OECD QSAR Toolbox version 3.3, 2017

GLP compliance:

not specified

Limit test:

no

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:

rat

Strain:

Crj: CD(SD)

Details on species / strain selection:

Not specified

Sex:

male/female

Details on test animals or test system and environmental conditions:

Not specified

Route of administration:

oral: feed

Details on route of administration:

Not specified

Vehicle:

not specified

Details on oral exposure:

Not specified

Analytical verification of doses or concentrations:

not specified

Details on analytical verification of doses or concentrations:

Not specified

Duration of treatment / exposure:

90 days

Frequency of treatment:

Not specified.

Remarks:

Not specified.

No. of animals per sex per dose:

Not specified.

Control animals:

not specified

Details on study design:

Not specified.

Positive control:

Not specified.

Observations and examinations performed and frequency:

Not specified.

Sacrifice and pathology:

Not specified.

Other examinations:

Not specified.

Statistics:

Not specified.

Clinical signs:

not specified

Mortality:

not specified

Body weight and weight changes:

not specified

Food consumption and compound intake (if feeding study):

not specified

Food efficiency:

not specified

Water consumption and compound intake (if drinking water study):

not specified

Ophthalmological findings:

not specified

Haematological findings:

not specified

Clinical biochemistry findings:

not specified

Urinalysis findings:

not specified

Behaviour (functional findings):

not specified

Immunological findings:

not specified

Organ weight findings including organ / body weight ratios:

not specified

Gross pathological findings:

not specified

Neuropathological findings:

not specified

Histopathological findings: non-neoplastic:

not specified

Histopathological findings: neoplastic:

not specified

Other effects:

not specified

Dose descriptor:

NOAEL

Effect level:

722.723 mg/kg bw/day (actual dose received)

Based on:

test mat.

Sex:

male/female

Basis for effect level:

other: No significant effect observed at this dose

Remarks on result:

other: No toxic effct observed

Critical effects observed:

not specified

The prediction was based on dataset comprised from the following descriptors: NOAEL
Estimation method: Takes average value from the 6 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 "l" )  and "m" )  and "n" )  and ("o" and "p" )  )

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 No alert found by Protein binding by OASIS v1.3

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Michael Addition OR Michael Addition >> Polarised Alkenes OR Michael Addition >> Polarised Alkenes >> Polarised Alkene - alkenyl pyridines, pyrazines, pyrimidines or triazines  by Protein binding by OASIS v1.3

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Low (Class I) by Toxic hazard classification by Cramer (original) ONLY

Domain logical expression index: "l"

Similarity boundary:Target: CCc1ccccc1S(O)(=O)=O
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "m"

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

Domain logical expression index: "n"

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: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.39

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.81

Conclusions:

The predicted No Observed Adverse Effect Level (NOAEL) for 2-ethylbenzenesulfonic acid (57352-34-8) is considered to be 722.722mg/Kg bw/day.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose oral toxicity was predicted for the test compound 2-ethylbenzenesulfonic acid (57352-34-8). The study assumed the use of male and female Crj: CD(SD)rats in chronic study of 90 days . No significant alterations were noted at the dose level of 722.722mg/Kg bw/day. The predicted No Observed Adverse Effect Level (NOAEL) for 2-ethylbenzenesulfonic acid is considered to be 722.722mg/Kg bw/day. Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

NOAEL

722.722 mg/kg bw/day

Study duration:

chronic

Species:

rat

Quality of whole database:

K2 data form OECD QSAR 3.3 2017

Repeated dose toxicity: inhalation - systemic effects

Endpoint conclusion

Endpoint conclusion:

no study available

Repeated dose toxicity: inhalation - local effects

Endpoint conclusion

Endpoint conclusion:

no study available

Repeated dose toxicity: dermal - systemic effects

Endpoint conclusion

Endpoint conclusion:

no study available

Repeated dose toxicity: dermal - local effects

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Repeated dose oral toxicity:

Prediction model based estimation and data available for the target chemical was reviewed to determine the toxic nature of 2-ethylbenzenesulfonic acid (57352-34-8) upon repeated exposure by oral, dermal and inhalation route of exposure. The studies are as mentioned below:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose oral toxicity was predicted for the test compound 2-ethylbenzenesulfonic acid (57352-34-8). The study assumed the use of male and female Crj: CD(SD)rats in chronic study of 90 days . No significant alterations were noted at the dose level of 722.722mg/Kg bw/day. The predicted No Observed Adverse Effect Level (NOAEL) for 2-ethylbenzenesulfonic acid is considered to be 722.722mg/Kg bw/day. Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.

Another Repeated dose toxicity study was performed by United States Environmental Protection Agency (United States Environmental Protection Agency, 2017) to determine the oral toxic nature Methane sulphonic acid(75-75-2). The data is taken from Read across substance. The read across substance share a high similarity in structure. So it is acceptable to tale data from analogous structure. Repeated dose oral toxicity study was performed for the tets chemical Methane sulphonic acid using male/female Wistar rats in a 7 days study. None of the rats orally exposed to methane sulfonic acid (up to 1800 mg/kg/day) died during the 7-day study. Furthermore, none of the measured parameters (food consumption, body weight change, liver and kidney weight) was affected by the exposure. Consequently, NOAEL can be valued at 1805 mg/kg/day for males and 2122 mg/kg/day for females respectively for Methane sulphonic acid by oral feed.

Repeated inhalation study:

According to Annex IX of the REACH regulation, testing by the inhalation route is appropriate only if exposure of humans via inhalation is likely. Taking into account the low vapour pressure of the substance 2-ethylbenzenesulfonic acid (57352-34-8), which is reported as 0.000152Pa at 25 C. Also considering the particle size distribution of the substance the majority of the particles were found to be in the size of 150 micron to 25 micron which is much larger size range compared to the inhalable particulate matter. Thus, exposure to inhalable dust, mist and vapour of the chemical 2-ethylbenzenesulfonic acid (57352-34-8) is highly unlikely. Therefore this study is considered for waiver.

Repeated dermal study

The acute toxicity value for 2-ethylbenzenesulfonic acid (as provided in section 7.2.3) is 2143.0 mg/kg body weight. Also, given the use of the chemical; repeated exposure by the dermal route is unlikely since the use of gloves is common practice in industries. Thus, it is expected that 2-ethylbenzenesulfonic acid (57352-34-8) shall not exhibit 28 day repeated dose toxicity by the dermal route. In addition, there is no data available that suggests that 2-ethylbenzenesulfonic acid shall exhibit repeated dose toxicity by the dermal route. Hence this end point was considered for waiver.

Based on the data available for the target chemical and its prediction, 2-ethylbenzenesulfonic acid (57352-34-8) does not exhibit toxic nature upon repeated exposure by oral, inhalation and dermal route of exposure and hence is not likely to classify as per the criteria mentioned in CLP regulation.

Justification for classification or non-classification

Based on the data available for the target chemical and its read across, 2-ethylbenzenesulfonic acid (57352-34-8) does not exhibit toxic nature upon repeated exposure by oral, inhalation and dermal route of exposure and hence is not likely to classify as per the criteria mentioned in CLP regulation.