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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 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: 3-phenylpropanoic acid
- Molecular formula: C9H10O2
- Molecular weight: 150.176 g/mol
- Smiles: c1(CCC(O)=O)ccccc1
- InChI: 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,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
Temp.:
25 °C
Type:
BCF
Value:
3.2 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 : O=C(O)CCc(cccc1)c1

CHEM : Benzenepropanoic acid

MOL FOR: C9 H10 O2

MOL WT : 150.18

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

Summary Results:

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

Biotransformation Half-Life (days) : 0.155 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.83 (BAF = 6.71 L/kg wet-wt)

Log Kow (experimental): 1.84

Log Kow used by BCF estimates: 1.84

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:
From BCFBAF Program (v3.00) model of EPI suite and PBT profiler the estimated bio concentration factor (BCF) for 3-phenylpropanoic acid is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 3-phenylpropanoic acid is not expected to bio accumulate in the aquatic environment.
Executive summary:

From BCFBAF Program (v3.00) model of EPI suite and PBT profiler the estimated bio concentration factor (BCF) for 3-phenylpropanoic acid is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 3-phenylpropanoic acid is not expected to bio accumulate in the aquatic environment.

Description of key information

From BCFBAF (v3.00) model of EPI suite Program and PBT profiler the estimated bio concentration factor (BCF) for 3-phenylpropanoic acid is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 3-phenylpropanoic acid is not expected to bio accumulate in the aquatic environment.

Key value for chemical safety assessment

BCF (aquatic species):
3.2 L/kg ww

Additional information

Three studies including all predicted data from validated models for bioaccumulation (BCF) endpoint of target chemical 3-phenylpropanoic acid (Cas no. 501-52-0) were summarized as follows:

 

First study from prediction done using BCFBAF (v3.00) model and PBT profiler which indicate the estimated bio concentration factor (BCF) for 3-phenylpropanoic acid is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 3-phenylpropanoic acid is not expected to bio accumulate in the aquatic environment.

 Above prediction supported by data Scifinder database which suggest the Bioconcentration factor (BCF) for target chemical 3-phenylpropanoic acid was predicted to be 4.05 at pH 1,4.04 at pH 2, 3.96 at pH 3, 3.31 at pH 4, 1.26 at pH 5, 1 at pH range 6-10 and temperature 25 deg.C.Based on the BCF concentration at all range of pH it is concluded that the test chemical 3-phenylpropanoic acid is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000. 

Last study from Chemspider - ACD/PhysChem Suite prediction model indicate the Bioconcentration factor (BCF) for target chemical 3-phenylpropanoic acid was estimated to be 2.38 at pH 5.5 and 1 at pH 7.4 at temperature 25 deg.C.

Thus all available studies for bioaccumulation endpoint concluded that the test substance 3-phenylpropanoic acid (Cas no. 501-52-0) is expected to be non Bioaccumulative in aquatic environment.