Sulphoacetic 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:

Data is from computational model developed by USEPA

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

BCFBAF Program (v3.00)

GLP compliance:

no

Specific details on test material used for the study:

- Name of test material (as cited in study report): Sulfoacetic acid
- Molecular formula: C2H4O5S
- Molecular weight: 140.115 g/mol
- Substance type: organic
- Physical state: solid
- Smiles: S(CC(O)=O)(O)(=O)=O
- InChI: 1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)

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 : S(CC(=O)(O))(O)(=O)=O

CHEM :

MOL FOR: C2 H4 O5 S1

MOL WT : 140.11

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0173 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.899 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -0.88

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:

From BCFBAF Program (v3.00) model of EPI suite v.3.01 the estimated bio concentration factor (BCF) for Sulfoacetic acid (CAS No: 123-43-3) is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that Sulfoacetic acid (CAS No: 123-43-3) is not expected to bio accumulate in the aquatic environment.

Executive summary:

From BCFBAF Program (v3.00) model of EPI suite v.3.01 the estimated bio concentration factor (BCF) for Sulfoacetic acid (CAS No: 123-43-3) is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that Sulfoacetic acid (CAS No: 123-43-3) is not expected to bio accumulate in the aquatic environment.

Description of key information

From BCFBAF Program (v3.00) model of EPI suite v.3.01 the estimated bio concentration factor (BCF) for Sulfoacetic acid (CAS No: 123-43-3) is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that Sulfoacetic acid (CAS No: 123-43-3) is not expected to bio accumulate in the aquatic environment.

Key value for chemical safety assessment

BCF (aquatic species):

3.2 L/kg ww

Additional information

Various predicted data for the target compound Sulphoacetic acid (CAS No. 123 -43 -3) were reviewed for the bioaccumulation end point which are summarized as below

In a prediction done using BCFBAF Program (v3.00) model of EPI suite v.3.01 the estimated bio concentration factor (BCF) for Sulfoacetic acid (CAS No: 123-43-3) is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.

In another prediction done using Bio-concentration Factor (v12.1.0.50374) module (Advanced chemistry development ( ACD) I-lab) Bio-concentration Factor over the entire pH scale of the Sulphoacetic acid estimated to be 1 dimensionless.

Another prediction was performed using Sci Finder database ( American Chemical Society, 2017) in which the biocentration factor ( BCF) for target chemical Sulphoacetic acid ( CAS no. 123 -43 -3) was estiamted to be 1 dimensionless at pH range 1 -10 at temperature 25 deg. C.

By using CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the bioaccumulation i.e BCF for test substance Sulphoacetic acid was estimated to be 4.63 dimensionless.

And by using Chemspider-ACD/Phychem suite prediction model the bioconcentration factor (BCF) for target chemical Sulphoacetic acid ( CAS no. 123 -43 -3 ) was estimated to be 1 at pH 5.5 and 7.4 at temperature 25 deg. C.

On the basis of above results for target chemical Sulphoacetic acid (from EPI suite, ACD labs, SciFinder database, CompTox Chemistry Dashboard and ChemSpider, 2017) , it can be concluded that the BCF value of test substance sulphoacetic acid ranges from 1 to 4.63 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Sulphoacetic acid is not expected to bioaccumulate in the food chain.