3-bromoanisole

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 (v3.00) model

GLP compliance:

not specified

Specific details on test material used for the study:

- IUPAC name: 1-bromo-3-methoxybenzene
- Name of test material (as cited in study report): Benzene, 1-bromo-3-methoxy-
- Molecular formula (if other than submission substance): C7H7BrO
- Molecular weight (if other than submission substance): 187.035 g/mol
- Smiles notation (if other than submission substance): c1(cc(ccc1)Br)OC
- InChI: 1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
- Substance type: Organic
- Physical state: Liquid

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:

46.37 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(cccc1Br)c1)C

CHEM : Benzene, 1-bromo-3-methoxy-

MOL FOR: C7 H7 Br1 O1

MOL WT : 187.04

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

Summary Results:

Log BCF (regression-based estimate): 1.67 (BCF = 46.4 L/kg wet-wt)

Biotransformation Half-Life (days) : 1.33 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.98 (BAF = 94.6 L/kg wet-wt)

Log Kow (experimental): 3.03

Log Kow used by BCF estimates: 3.03

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 = 1.666 (BCF = 46.37 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

From BCFBAF (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 1-bromo-3-methoxybenzene is 46.37 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that 1-bromo-3-methoxybenzene is not expected to bio accumulate in the food chain.

Executive summary:

From BCFBAF (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 1-bromo-3-methoxybenzene is 46.37 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 1-bromo-3-methoxybenzene is not expected to bio accumulate in the food chain.

Description of key information

From BCFBAF (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 1-bromo-3-methoxybenzene is 46.37 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that 1-bromo-3-methoxybenzene is not expected to bio accumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

46.37 L/kg ww

Additional information

Four prediction reports from validated models for bioaccumulation in aquatic environment endpoint of test chemical 1-bromo-3-methoxybenzene (Cas no. 2398-37-0) were reviewed as follows:

First prediction done using BCFBAF (v3.01) model of EPI suite, estimated bio concentration factor (BCF) for 1-bromo-3-methoxybenzene to be 46.37 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 1-bromo-3-methoxybenzene is not expected to bio accumulate in the food chain.

Another predicted model PBT profiler; 2017 indicated the Bioaccumulation factor (BCF) to be 46 at 25 deg.C for test chemical 1-bromo-3-methoxybenzene. Based on the BCF concentration it is concluded that the test chemical 1-bromo-3-methoxybenzene is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

From Scifinder database, the Bioconcentration factor (BCF) for target chemical 1-bromo-3-methoxybenzene was predicted to be 122 at pH 1-10 and temperature 25 deg.C. Based on the BCF concentration at all range of pH it is concluded that the test chemical 1-bromo-3-methoxybenzene is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Another estimation from ACD/PhysChem Suite of Chemspider suggest the Bioconcentration factor (BCF) for target chemical 1-bromo-3-methoxybenzene to be 122.81 at pH 5.5 and 7.4 at temperature 25 deg.C. Based on the BCF concentration at two different pH, it an be concluded that the test chemical 1-bromo-3-methoxybenzene is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.     

All reports from reliable prediction models indicate the Bioaccumulation value (BCF) to be in the range 46 -122.81 for target chemical 1-bromo-3-methoxybenzene. Thus, it can be concluded that the test substance 1-bromo-3-methoxybenzene (Cas no. 2398-37-0) is non bioaccumulative in aquatic environment as it does not exceed the BCF criteria of 2000.