Ethylbenzenesulphonic acid

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Estimated data generated using the EPI Suite program developed by the USEPA.

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Prediction done using BCFBAF (v3.01) model

GLP compliance:

not specified

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

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

not specified

Water / sediment media type:

natural water: freshwater

Test temperature:

25 deg.C

Reference substance (positive control):

not specified

Key result

Temp.:

25 °C

Type:

BCF

Value:

3.162 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

==============================

SMILES : O=S(=O)(c1cccc(c1)CC)O

CHEM : Benzenesulfonic acid, ethyl-

MOL FOR: C8 H10 O3 S1

MOL WT : 186.23

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0496 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.02 (BAF = 0.946 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -0.13

Equation Used to Make BCF estimate:

Log BCF = 0.50 (Ionic; Log Kow dependent)

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of Ethylbenzenesulphonic acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical Ethylbenzenesulphonic acid is not expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical Ethylbenzenesulphonic acid (CAS No. 57352 -34 -8). The bioconcentration factor (BCF) of Ethylbenzenesulphonic acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical Ethylbenzenesulphonic acid is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical Ethylbenzenesulphonic acid (CAS No. 57352 -34 -8). The bioconcentration factor (BCF) of Ethylbenzenesulphonic acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical Ethylbenzenesulphonic acid is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

3.162 L/kg ww

Additional information

Various predicted data for the target compound Ethylbenzenesulphonic acid (CAS No. 57352-34-8) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical Ethylbenzenesulphonic acid (CAS No. 57352 -34 -8). The bioconcentration factor (BCF) of Ethylbenzenesulphonic acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF of the test substance Ethylbenzenesulphonic acid was estimated to be 1.99 and 1 at pH range 0 & 1-14, respectively.

 

Bioconcentration Factor (BCF) of test chemical Ethylbenzenesulphonic acid was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance Ethylbenzenesulphonic acid was estimated to be 1 at both pH 5.5 and 7.4, respectively.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Benzenesulphonic acid (CAS no. 98-11-3),bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Benzenesulphonic acid. The bioaccumulation factor (BCF) value was calculated using a log Kow of -2.25 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of Benzenesulphonic acid was determined to be 1.15 dimensionless.

 

For the read across chemical 2-amino-5-methylbenzenesulfonic acid (CAS no. 88-44-8),bioaccumulation study was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of 2-amino-5-methylbenzenesulfonic acid (J-CHECK, 2017). The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study were 2mg/l and 0.2mg/l, respectively. Range finding study involve the TLm (48 hr) 480 mg/l (w/v) on Rice fish (Oryzias latipes).The bioconcentration factor (BCF value) of substance 2-amino-5-methylbenzenesulfonic acid on Cyprinus carpio was determined to be ≤ 0.4 L/Kg at a conc. of 2mg/l and ≤ 4.0 L/Kg at a conc. of 0.2mg/l, respectively.

 

On the basis of above results for target chemical Ethylbenzenesulphonic acid (from EPI suite, ACD labsand ChemSpider,  2017) and for its read across substance from authoritative database (HSDB and J-CHECK, 2017), it can be concluded that the BCF value of test substance Ethylbenzenesulphonic acid ranges from 1– 3.162 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Ethylbenzenesulphonic acid is not expected to bioaccumulate in the food chain.