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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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.
Reference:
Composition 1
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
BCFBAF Program (v3.00)
GLP compliance:
no
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: 5-acetamido-2-aminobenzenesulphonic acid
- IUPAC name: 2-amino-5-acetamidobenzene-1-sulfonic acid
- Molecular formula: C8H10N2O4S
- Molecular weight: 230.243 g/mole
- Smiles :O=C(Nc1ccc(N)c(S(=O)(=O)O)c1)C
- Inchl: 1S/C8H10N2O4S/c1-5(11)10-6-2-3-7(9)8(4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)
- Substance type: Organic
- Physical state: Solid crystal powder (white to yellowish grey)
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
other: estimated
Water / sediment media type:
natural water: freshwater
Test temperature:
25 deg. C
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=C(Nc1ccc(N)c(S(=O)(=O)O)c1)C

CHEM  :

MOL FOR: C8 H10 N2 O4 S1

MOL WT : 230.24

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.000519 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.893 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -2.98

 

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 the estimated bio concentration factor (BCF) for 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 5-acetamido-2-aminobenzenesulphonic acid is not expected to bio accumulate in the aquatic environment.
Executive summary:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 5-acetamido-2-aminobenzenesulphonic acid is not expected to bio accumulate in the aquatic environment.

Description of key information

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical 5-acetamido-2-aminobenzenesulphonic acid is not expected to bio accumulate in the aquatic environment.

Key value for chemical safety assessment

BCF (aquatic species):
3.162 L/kg ww

Additional information

Various predicted data for the target compound 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) and supporting weight of evidence study conducted for its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction done by BCFBAF Program (v3.00) model of EPI suite (Estimation Program Interface, 2017) the estimated bio concentration factor (BCF) for 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) estimated was 3.162 L/kg wet-wt.

Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) Bio-concentration Factor at range pH 1-14 of the chemical 5-acetamido-2-aminobenzenesulphonic acid (CAS no.96-78-6) estimated to be 1 dimensionless.

Another predicted data was estimated using Sci Finder database (American Chemical Society (ACS), 2017) The Bioconcentration factor (BCF) for test chemical 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) was predicted in aquatic organisms at pH 1-10 and temperature 25 °C. The Bioconcentration factor (BCF) of test chemical 5-acetamido-2-aminobenzenesulphonic acid at pH 1-10 and temperature 25 °C estimated was 1 dimensionless.

 

Using Chemspider-ACD/Phychem suite prediction model the Bioconcentration factor (BCF) for test chemical 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) in aquatic organisms at pH 5.5 and pH 7.4 estimated was 1.0 dimensionless at temperature 25 deg C.

Last prediction done from 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 5-acetamido-2-aminobenzenesulphonic acid (CAS no.96 -78 -6) was estimated to be 4.24 dimensionless based on the 5 OECD principles.

In a supporting weight of evidence study from authoritative database (J Check, 2017) Bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across chemical 2-amino-5-methylbenzene sulfonic acid(CAS no 88-44-8) on test organism Cyprinus carpio. The nominal concentrations used in the study are 1st Concentration area: 2.0 mg/L, 2nd Concentration area: 0.2 mg/L and range finding study was carried out on Rice fish (Oryzias latipes) TLm(48h) 480 ppm(wv). Thus according to static Fish Test the BCF value for 2-amino-5-methylbenzene sulfonic acid was observed to be ≤ 0.4 L/kg at dose concentration 2 mg/L and ≤ 4.0 L/kg at dose concentration 0.2 mg/L on test organism Cyprinus carpio during 6 weeks period. These BCF values indicate that the read across chemical 2-amino-5-methylbenzene sulfonic acid is not bioaccumulative in fish and food chain as these values are far less than 2000 criteria.

In another supporting weight of evidence study from same source as mentioned in above study (J check, 2017) Bioaccumulation test was conducted for 28 days for determination the bioconcentration factor (BCF) of read across substance 4'-Aminoacetanilide (CAS no 122-80-5) on test organism Cyprinus carpio.Recovery ratio in Fish was 68.9 % and Limit of quantitation of Test water was 1st concentration area : 5.6 mg/L, 2nd concentration area : 0.56 mg/L, fish : 140 ng/g.Nominal concentrations used in study are 1st Concentration area: 200 microg/L, 2nd Concentration area: 20 microg/L and range finding study was carried out on Rice fish (Oryzias latipes): LC50 (96h)> 500 mg/L. The lipid content of fish at start of exposure was 3.9 % and at end of exposure was 4.05 %. Thus according to flow through Fish Test the BCF value for read across chemical 4'-Aminoacetanilide was observed to be ≤ 0.71 L/kg at dose concentration 200mg/L and ≤ 7.2 L/kg at dose concentration 20 mg/L on test organism Cyprinus carpio during 28 days period. These BCF values indicate that the read across chemical 4'-Aminoacetanilide is not bioaccumulative in fish and food chain.

On the basis of above results for target chemical 5-acetamido-2-aminobenzenesulphonic acid (CAS no.96 -78 -6) (from EPI suite, ACD labs, Sci Finder database, CompTox Chemistry Dashboard and ChemSpider,2017) and supporting weight of evidence study for its read across chemical it can be concluded that the BCF value of test substance 5-acetamido-2-aminobenzenesulphonic acid ranges from 1 to 4.24 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 5-acetamido-2-aminobenzenesulphonic acid is nonbioaccumulative in nature.