3,5-diaminobenzoic acid

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.

Qualifier:

according to guideline

Guideline:

other: Modelling database

Principles of method if other than guideline:

Prediction done using BCFBAF Program (v3.00) model

GLP compliance:

not specified

Specific details on test material used for the study:

- EC name:3,5 Diaminobenzoic acid
- Name of test material (as cited in study report): Benzoic acid, 3,5-diamino-
- Molecular formula (if other than submission substance): C7H5NO4
- Molecular weight (if other than submission substance): 167.1195 g/mol
- Smiles notation (if other than submission substance): c1(cc(ccc1)[N+](=O)[O-])C(=O)O
- InChI: 1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
- 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

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(O)c(cc(N)cc1N)c1

CHEM : Benzoic acid, 3,5-diamino-

MOL FOR: C7 H8 N2 O2

MOL WT : 152.15

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.00512 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.899 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -0.51

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:

The estimated bio concentration factor (BCF) for 3,5 Diaminobenzoic acid is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that 3,5 Diaminobenzoic acid is not expected to bio accumulate in fish and in the food chain.

Executive summary:

The estimated bio concentration factor (BCF) for 3,5 Diaminobenzoic acid is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 3,5 Diaminobenzoic acid is not expected to bio accumulate in fish and in the food chain.

Description of key information

The estimated bio concentration factor (BCF) for 3,5 Diaminobenzoic acid is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 3,5 Diaminobenzoic acid is not expected to bio accumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

3.162 L/kg ww

Additional information

Four studies including predicted data from validated models and experimental data from authorative database for Bioaccumulation endpoint for the target chemical 3,5 Diaminobenzoic acid (Cas no. 535-87-5) with relevant read across which is structurally similar were reviewed to summarize as follows:  

 

First study from EPI suite using BCFBAF Program (v3.01) model which indicate the Bioaccumulation factor (BCF) was predicted to be 3.162 L/kg wet-wt at 25 deg.C for target chemical 3,5 Diaminobenzoic acid.The predicted BCF value does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 3,5 Diaminobenzoic acid is not expected to bio accumulate in the food chain.

Above predicted supported by another predicted database i.e PBT profiler which indicates the Bioaccumulation factor (BCF) was predicted to be 3.2 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical 3,5 Diaminobenzoic acid is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

And Scifinder database and Chemspider - ACD/PhysChem Suite suggest the Bioconcentration factor (BCF) for target chemical 3,5 Diaminobenzoic acid was predicted to be 1 at pH 1-10 and temperature 25 deg.C.

 All predicted results of target substance for BCF endpoint supported by Experimental study from authorative database (HSDB database; 2017) of read across chemical 4-Aminobenzoic acid (Cas no. 150-13-0) suggest that an estimated BCF of 3 was calculated in fish for 4-aminobenzoic acid, using a log Kow of 0.83 and a regression-derived equation.This BCF suggests the potential for bioconcentration in aquatic organisms is low.

 

All above results for bioaccumulation (BCF) for target and relevant read across results within the range 1-3.2 these resulted range of BCF concluded that the target chemical 3,5 Diaminobenzoic acid (Cas no. 535-87-5) is non Bioaccumulative in aquatic environment.