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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
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:
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: 1-(3-aminophenyl)urea
- Molecular formula: C7 H9 N3 O
- Molecular weight: 151.168 g/mol
- Smiles notation: O=C(Nc1cccc(N)c1)N
- InChl: 1S/C7H9N3O/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,8H2,(H3,9,10,11)
- 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=C(Nc1cccc(N)c1)N

CHEM :

MOL FOR: C7 H9 N3 O1

MOL WT : 151.17

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.000862 (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: -0.76

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 estimated bioconcentration factor (BCF) of 1-(3-aminophenyl)urea 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 is not expected to bioaccumulate in the food chain.
Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) program was used to predict the bioconcentration factor (BCF) of test chemical 1-(3-aminophenyl)urea (CAS No. 25711 -72 -2). The bioconcentration factor (BCF) of 1-(3-aminophenyl)urea 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 1-(3-aminophenyl)urea is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) program was used to predict the bioconcentration factor (BCF) of test chemical 1-(3-aminophenyl)urea (CAS No. 25711 -72 -2). The bioconcentration factor (BCF) of 1-(3-aminophenyl)urea 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 1-(3-aminophenyl)urea 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 1-(3-aminophenyl)urea (CAS No. 25711-72-2) were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using the BCFBAF Program (v3.01) of Estimation Programs Interface (EPI Suite, 2017), the bioconcentration factor (BCF) of test chemical 1-(3-aminophenyl)urea (CAS No. 25711 -72 -2) 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) module (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), the BCF over the entire pH scale (pH 0 - 14) of the test substance 1-(3-aminophenyl)urea (CAS no. 25711 -72 -2) was estimated to be 1.

 

Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical 1-(3-aminophenyl)urea (CAS no. 25711 -72 -2) (ChemSpider, 2017). The bioconcentration factor (BCF) of 1-(3-aminophenyl)urea was estimated to be 1.00 at pH 5.5 and 7.4, respectively.

 

Another prediction was done using SciFinder database (American Chemical Society (ACS), 2017) for the bioconcentration factor (BCF) of test chemical 1-(3-aminophenyl) urea (CAS No. 25711 -72 -2). The bioconcentration factor (BCF) of 1-(3-aminophenyl)urea was estimated to be 1 (at 25 deg C).

 

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 1-(3-aminophenyl)urea was estimated to be 1.71 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 1-(3-aminophenyl)urea is non-bioaccumulative in nature.

 

On the basis of above results for target chemical1-(3-aminophenyl)urea(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017), it can be concluded that the BCF value of test substance1-(3-aminophenyl)urea ranges from 1 – 3.162 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 1-(3-aminophenyl)urea is not expected to bioaccumulate in the food chain.