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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:
Estimated data generated using the EPI Suite program developed by the USEPA.
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.01) model
GLP compliance:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material : 4-amino-N-(4-aminophenyl)benzenesulphonamide
- Molecular formula : C12H13N3O2S
- Molecular weight : 263.32 g/mol
- Smiles notation : O=S(=O)(c1ccc(cc1)Nc1ccc(cc1)N)N
- InChl : 1S/C12H13N3O2S/c13-9-1-3-10(4-2-9)15-11-5-7-12(8-6-11)18(14,16)17/h1-8,15H,13H2,(H2,14,16,17)
- Substance type : Organic
- Physical state : Solid
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Justification for method:
other: No data available
Test type:
not specified
Water / sediment media type:
natural water: freshwater
Hardness:
No data available
Test temperature:
25 deg.C
pH:
No data available
Dissolved oxygen:
No data available
TOC:
No data available
Salinity:
No data available
Conductivity:
No data available
Details on test conditions:
No data available
Nominal and measured concentrations:
No data available
Reference substance (positive control):
not specified
Details on estimation of bioconcentration:
No data available
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)(c1ccc(cc1)Nc2ccc(cc2)N)N

CHEM : Benzenesulfonamide, 4-amino-N-(4-aminophenyl)-

MOL FOR: C12 H13 N3 O2 S1

MOL WT : 263.32

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.0353 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.00 (BAF = 0.992 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 0.20

Equation Used to Make BCF estimate:

Log BCF = 0.50

Correction(s): Value

Correction Factors Not Used for Log Kow < 1

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

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of 4-amino-N-(4-aminophenyl)benzenesulphonamide  was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-amino-N-(4-aminophenyl)benzenesulphonamide is expected to not 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 4-amino-N-(4-aminophenyl) benzenesulphonamide (CAS No. 16803 -97 -7). The bioconcentration factor (BCF) was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-amino-N-(4-aminophenyl)benzenesulphonamide is expected to not 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 4-amino-N-(4-aminophenyl) benzenesulphonamide (CAS No. 16803 -97 -7). The bioconcentration factor (BCF) of 4-amino-N-(4-aminophenyl)benzenesulphonamide  was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-amino-N-(4-aminophenyl)benzenesulphonamide is expected to not bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
3.162 dimensionless

Additional information

Various predicted data for the target compound 4-amino-N-(4-aminophenyl) benzenesulphonamide (CAS No. 16803 -97 -7) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction from BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 4-amino-N-(4-aminophenyl) benzenesulphonamide (CAS No. 16803 -97 -7). The bioconcentration factor (BCF) of 4-amino-N-(4-aminophenyl) benzenesulphonamide was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-amino-N-(4-aminophenyl)benzenesulphonamide is expected to not bioaccumulate in the food chain.

 

Similarly using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor over the entire pH scale of the test substance estimated to be 1 for 4-amino-N-(4-aminophenyl)benzene sulphonamide. This value indicates that the test substance 4-amino-N-(4-aminophenyl) benzenesulphonamide determine to be non-accumulative in aquatic organisms.

 

In another predicted report from 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 4-amino-N-(4-aminophenyl)benzenesulphonamide was estimated to be 1.96 dimensionless. The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 4-amino-N-(4-aminophenyl)benzenesulphonamide is non-bioaccumulative in nature.

 

Similarly in the another predicted data bioconcentration Factor (BCF) of test chemical 4-amino-N-(4-aminophenyl)benzenesulphonamide (CAS no. 16803 -97 -7) was estimated using Chemspider database. The bioconcentration factor of test substance 4-amino-N-(4-aminophenyl)benzenesulphonamide was estimated to be 1.16 and 1.27 at  pH 5.5 and 7.4, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-amino-N-(4-aminophenyl)benzenesulphonamide is not expected to bioaccumulate in the food chain.

 

Similarly SciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test 4-amino-N-(4-aminophenyl)benzenesulphonamide (CAS No. 16803 -97 -7). The bioconcentration factor (BCF) of 4-amino-N-(4-aminophenyl)benzenesulphonamide was estimated to be 1, 1.45, 1.77, 1.81, 1.80, 1.69, 1.05 at pH range 1- 4, 5, 6, 7, 8, 9,10, respectively, (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 4-amino-N-(4-aminophenyl) benzenesulphonamide is not expected to bioaccumulate in the food chain.

 

In a supporting weight of evidence study from authoritative database (J-check, HSDB and Envichem 2017) for the read across chemical 4, 4’- diaminodiphenylmethane (CAS no 101-77-9) Bioaccumulation experiment was conducted. Bioaccumulation study was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of 4, 4’- diaminodiphenylmethane (CAS no. 101-77-9).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 0.2mg/land 0.02 mg/l, respectively. Test chemical solution was prepared in HCO-50.Analytical method involve the recovery ratio: Test water : 1st concentration area : 97.3 %, 2nd concentration area : 94.5 %, Fish : 76.1 %, - Limit of detection : Test water: 1st concentration area : 7.2 ppb, 2nd concentration area : 0.74 ppb, Fish : 0.06 ppm. Range finding study involve the TLm (48 hr) 32 mg/l (w/v) on Rice fish (Oryzias latipes). Lipid content of the test organism Cyprinus carpio was determined to be 4.5%. The bioconcentration factor (BCF value) of substance 4, 4’- diaminodiphenylmethane on Cyprinus carpio was determined to be in the range of 3-14 L/Kg at a conc. of 0.2 mg/l and 3.1-15 L/Kg at a conc. of 0.02 mg/l, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4, 4’- diaminodiphenylmethane is not expected to bioaccumulate in the food chain.

 

In another supporting weight of evidence study from authoritative database (J-check, 2017) for the read across chemical 4,4'-Diaminodiphenyl Ether was studied. The bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemical 4,4'-Diaminodiphenyl Ether (CAS no. 101-80-4). The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.36 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of 4,4'-Diaminodiphenyl Ether was determined to be 4 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4,4'-Diaminodiphenyl Ether is considered to be non-accumulative in aquatic organisms.

 

On the basis of available information, the test 4-amino-N-(4-aminophenyl) benzenesulphonamide (CAS No. 16803 -97 -7) can be considered to be nonbioaccumulative in nature.