4-nitro-o-toluidine

Bioaccumulation: aquatic / sediment

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

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.