Ethylbenzenesulphonic acid

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

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 version 3.3 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 the OECD QSAR toolbox version 33.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name: Ethylbenzenesulphonic acid
- Molecular Weight: 186.23 g/mole
- Molecular Formula: C8H10O3S
- InChI:1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
- SMILES:CCc1ccccc1S(O)(=O)=O

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Daphnia magna

Details on test organisms:

- Common name: Water flea

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Test temperature:

24 °C

pH:

7.5 - 10.1

Nominal and measured concentrations:

Estimated

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

161.265 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mobility

Remarks on result:

other: Nontoxic

Details on results:

The EC50 was 161.264 mg/l.

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain  logical expression:Result: In Domain

((((((((((("a" or "b" or "c" or "d" or "e" or "f" )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and "k" )  and "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 Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group by Estrogen Receptor Binding

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 by Protein binding by OASIS v1.3

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "m"

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

Domain logical expression index: "n"

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

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as No Data by Ultimate biodeg

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as > 100 days OR 0 to 1 day OR 1 to 10 days OR 10 to 100 days by Ultimate biodeg

Domain logical expression index: "q"

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

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "s"

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

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.53

Validity criteria fulfilled:

not specified

Conclusions:

Based on the immobility of test organism the EC50 value was estimated to be 161.264 mg/l when Ethylbenzenesulphonic acid exposed to daphnia magna for 48 hrs.   

Executive summary:

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on daphnia magna was predicted for Ethylbenzenesulphonic acid (57352-34-8). Based on the immobility of test organism the EC50 value was estimated to be 161.264 mg/l when Ethylbenzenesulphonic acid exposed to daphnia magna for 48 hrs.   

Based on this value it can be concluded that the substance Ethylbenzenesulphonic acidis considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.   

Description of key information

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on daphnia magna was predicted for Ethylbenzenesulphonic acid (57352-34-8). Based on the immobility of test organism the EC50 value was estimated to be 161.264 mg/l when Ethylbenzenesulphonic acid exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance Ethylbenzenesulphonic acidis considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.   

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

161.264 mg/L

Additional information

Based on the various experimental data and prediction data for the target chemical study have been reviewed to determine the toxic nature of Ethylbenzenesulphonic acid (57352-34-8) on the growth of invertebrates. The studies are as mentioned below:

In the first predicted study for the target chemical Ethylbenzenesulphonic acid (57352-34-8) from QSAR toolbox 2017, study was carried out. Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on daphnia magna was predicted for Ethylbenzenesulphonic acid (57352-34-8). Based on the immobility of test organism the EC50 value was estimated to be 161.264 mg/l when Ethylbenzenesulphonic acid exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance Ethylbenzenesulphonic acid is considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.   

 

Second weight of evidence study conducted for the read across RA chemical (121-57-3) which is structurally and functionally similar with the target chemical. Data obtain from Chemosphere, 1994. Toxicological profile for the sulfonic acids were study. Total 24hrs of exposure was provided to the daphnia magna. From the study the EC50 value for short term toxicity to aquatic invertebrates for Sulfanilic acid (121-57-3) in 24 hrs was determined to be 109.13 mg/l. Based on the result, Sulfanilic acid (121-57-3) was considered as not classified as per the CLP regulations.

 

Similarly in the third weight of evidence study for the read across chemical 4-methylbenzenesulfonic acid (Sodium p-toluenesulfonate) (657-84-1) from j-check 2017, toxicity study was carried out. Acute Immobilization Test of 4-methylbenzenesulfonic acid (Sodium p-toluenesulfonate) to Daphnia magna was studied for 48hrs. Test was performed according to the OECD Guideline 202 (Daphnia sp., Acute Immobilisation Test and Reproduction Test). Test conducted in the static system. Control and 1000 mg/l nominal concentration was added in the test vessel filled with 100 ml of test solution. Test conducted in the four replicates, 20 daphnia magna was added in per concentration (i.e. 5 per vessel). Results after 24-hour exposure at 50 % Effective concentration (EC50) for immobilization was ≥ 1000 mg/L, and after 48-hour exposure No observed effect concentration (NOEC) for immobilization was 1000 mg/L. The effect concentration at which 50% growth inhibited and immobility was observed in the daphnia magna after the exposure of chemical 4-methylbenzenesulfonic acid for 48hrs was ≥ 1000 mg/l. Thus based on the EC50, it can be concluded that the 4-methylbenzenesulfonic acid was nontoxic and can be consider to be not classified as per the CLP classification criteria.

 

Based on the predicted data for the target chemical and experimental studies for the read across chemical obtain from various sources (Chemosphere, j-check, 2017) toxicity on invertebrates was studied due to the exposure of Ethylbenzenesulphonic acid (57352-34-8), it was concluded that the chemical Ethylbenzenesulphonic acid was consider as nontoxic and can be consider to be not classified as toxic to aquatic invertebrates as per CLP classification criteria.