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Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

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:
not specified
Specific details on test material used for the study:
Name of the test chemical: sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate
Molecular Formula: C12H10N3NaO5S
Molecular Weight: 331.283 g/mol
Smiles Notation: c1cc(ccc1N)Nc2ccc(cc2S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
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: nonbioaccumulative in nature

BCFBAF Program (v3.01) Results:

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

SMILES : c1cc(ccc1N)Nc2ccc(cc2S(=O)(=O)O)N(=O)(=O)

CHEM  :

MOL FOR: C12 H11 N3 O5 S1

MOL WT : 309.30

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.00654 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.896 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -0.94

 

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 sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate is expected not to bioaccumulate 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  sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) is 3.162 L/kg wet-wt which  does not exceed the bioconcentration threshold of 2000. Thus it is concluded that sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate is expected not to bioaccumulate 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  sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) is 3.162 L/kg wet-wt which  does not exceed the bioconcentration threshold of 2000. Thus it is concluded that sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate is expected not to bioaccumulate 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 Sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No. 14846 -08 -3) and supporting weight of evidence study of its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction done rom BCFBAF Program (v3.00) model of EPI suite v.3.01( Estimation Program Interface, 2017) the estimated bio concentration factor (BCF) for  sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) is 3.162 L/kg wet-wt.

In 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 over the entire pH scale of the chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS no. 14846 -08 -3) estimated to be 1.0 dimensionless.

Next 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 sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate(CAS no. 14846 -08 -3) was estimated to be 5.53 dimensionless. The predicted BCF result based on the 5 OECD principles.

In a supporting weight of evidence study from authoritative database HSDB ( Hazardous Substance Database, 2017) the BCF value of read across chemical 4-aminobenzene-1-sulfonic acid (CAS no. 121-57-3) was estimated is 3 dimensionless by using log Kow of -2.16 and regression derived equation and it is far less than 2000.

On the basis of above results for target chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS no. 14846-08-3)(from EPI Suite, ACD labs, and Comptox chemistry dashboard, 2017) and its supporting weight of evidence study for read across chemical ( From HSDB) it can be concluded that the BCF value of test substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonateranges from 1 to 3.162 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate is not expected to bioaccumulate in the food chain.