Registration Dossier

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Link to relevant study record(s)

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 model developed by the USEPA and PBT profiler
Qualifier:
according to
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF Program (v3.00) model and PBT profiler
GLP compliance:
not specified
Specific details on test material used for the study:
- IUPAC name 2-methyl-4-nitroaniline
- Name of test material: 4-nitro-o-toluidine
- Molecular formula: C7H8N2O2
- Molecular weight: 152.152 g/mol
- Physical state: Solid
- SMILES: c1(cc(c(N)cc1)C)[N+](=O)[O-]
- InChI: 1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3
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
Temp.:
25 °C
Type:
BCF
Value:
10 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non bioaccumulative

EPI SUITE prediction:

BCFBAF Program (v3.01) Results:

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

SMILES : N(=O)(=O)c(ccc(N)c1C)c1

CHEM : Benzenamine, 2-methyl-4-nitro-

MOL FOR: C7 H8 N2 O2

MOL WT : 152.15

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

Summary Results:

Log BCF (regression-based estimate): 1.00 (BCF = 9.98 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0699 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.87 (BAF = 7.35 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.02

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 0.999 (BCF = 9.976 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
From BCFBAF (v3.00) model of EPI suite and PBT profiler the estimated bio concentration factor (BCF) for 2-methyl-4-nitroaniline is 10 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 2-methyl-4-nitroaniline is not expected to bio accumulate in the aquatic environment.
Executive summary:

From BCFBAF (v3.00) model of EPI suite and PBT profiler the estimated bio concentration factor (BCF) for 2-methyl-4-nitroaniline is 10 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 2-methyl-4-nitroaniline is not expected to bio accumulate in the aquatic environment.

Description of key information

From BCFBAF (v3.00) model of EPI suite and PBT profiler the estimated bio concentration factor (BCF) for 2-methyl-4-nitroaniline is 10 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 2-methyl-4-nitroaniline is not expected to bio accumulate in the aquatic environment.

Key value for chemical safety assessment

BCF (aquatic species):
10 L/kg ww

Additional information

Three predicted data from validated models for bioaccumulation (BCF) endpoint of target chemical 2-methyl-4-nitroaniline (Cas no. 99-52-5) were summarized as follows: 

 

First prediction using BCFBAF (v3.00) model and PBT profiler which indicate the estimated bio concentration factor (BCF) for 2-methyl-4-nitroaniline is 10 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 2-methyl-4-nitroaniline is not expected to bio accumulate in the aquatic environment.

 

Above prediction is supported by data from Scifinder database which suggest the Bioconcentration factor (BCF) for target chemical 2-methyl-4-nitroaniline was predicted to be 3.44 at pH range 1, 5.81 at pH 2, 6.24 at pH 3 and 6.30 at pH range 4-10 and temperature 25 deg.C. using the Scifinder database.Based on the BCF concentration at all range of pH it is concluded that the test chemical 2-methyl-4-nitroaniline is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

 

Further, Chemspider - ACD/PhysChem Suite prediction model indicate the Bioconcentration factor (BCF) for target chemical 2-methyl-4-nitroaniline was estimated to be 8.55 at pH 5.5 and 7.4 at temperature 25 deg.C. Based on the BCF concentration at two different pH concluded that the test chemical 2-methyl-4-nitroaniline is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Thus based on all available predicted reports for bioaccumulation endpoint concluded that the test substance 2-methyl-4-nitroaniline (Cas no. 99-52-5) is expected to be non Bioaccumulative in aquatic environment.