Phenethyl propionate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

Remarks:

aquatic organisms

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

Data is from HSDB authoritative database

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Determination of environmental bioconcentration factor of the test substance 2-phenylethyl propanoate using an estimated log Kow and a regression derived equation.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (IUPAC name): 2-phenylethyl propanoate
- Common name: Phenethyl propionate (PEP)
- Molecular formula: C11H14O2
- Molecular weight: 178.2296 g/mol
- Smiles notation: c1(CCOC(=O)CC)ccccc1
- InChl: 1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: aquatic organisms

Route of exposure:

aqueous

Test type:

not specified

Water / sediment media type:

natural water: freshwater

Reference substance (positive control):

not specified

Details on estimation of bioconcentration:

BASIS FOR CALCULATION OF BCF
- Result based on calculated log Pow of: 3.06

Key result

Type:

BCF

Value:

46 dimensionless

Basis:

whole body w.w.

Calculation basis:

other: BCF value of 2-phenylethyl propanoate was estimated using an estimated log Kow of 3.06 and a regression derived equation.

Remarks on result:

other: Other details not known

Validity criteria fulfilled:

not specified

Conclusions:

The BCF (bioaccumulation factor) of test chemical 2-phenylethyl propanoate was determined to be 46 dimensionless.

Executive summary:

The bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical 2-phenylethyl propanoate (CAS no. 122-70-3). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 3.06 and a regression derived equation. The BCF (bioaccumulation factor) value of 2-phenylethyl propanoate was determined to be 46 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-phenylethyl propanoate is considered to be non-accumulative in aquatic organisms.

Description of key information

The bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical 2-phenylethyl propanoate (CAS no. 122-70-3) (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 3.06 and a regression derived equation. The BCF (bioaccumulation factor) value of 2-phenylethyl propanoate was determined to be 46 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-phenylethyl propanoate is considered to be non-accumulative in aquatic organisms.

Key value for chemical safety assessment

BCF (aquatic species):

46 dimensionless

Additional information

Experimental study and predicted data for the target compound 2-phenylethyl propanoate (CAS No. 122-70-3) and various supporting studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In an experimental key study from authoritative database (HSDB, 2017), bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of test chemical 2-phenylethyl propanoate (CAS no. 122-70-3). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 3.06 and a regression derived equation. The BCF (bioaccumulation factor) value of 2-phenylethyl propanoate was determined to be 46 dimensionless.

 

In a prediction done using the BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) the bioconcentration factor (BCF) of 2-phenylethyl propanoate was estimated to be 48.76 L/kg whole body w.w (at 25 deg C).

 

In another prediction done using Bio-concentration Factor (v12.1.0.50374) module ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), the BCF over the entire pH scale (pH 0 -14) of the test substance 2-phenylethyl propanoate (CAS no. 122 -70 -3) was estimated to be 83.4.

 

In a supporting study from authoritative database (HSDB, 2017) for the read across chemical 2-phenylethan-1-ol (CAS no. 60-12-8), the bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 2-phenylethan-1-ol. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 1.36 and a regression derived equation. The BCF (bioaccumulation factor) value of 2-phenylethan-1-ol was determined to be 6 dimensionless.

 

For the another read across chemical benzyl (2E)-3-phenylprop-2-enoate (CAS no. 103-41-3), bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical benzyl (2E)-3-phenylprop-2-enoate (CAS no. 103-41-3) (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 4.1 and a regression derived equation. The BCF (bioaccumulation factor) value of benzyl (2E)-3-phenylprop-2-enoate was determined to be 270 dimensionless.

 

On the basis of above results for target chemical 2-phenylethyl propanoate (from authoritative database HSDB, EPI suite and ACD labs,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the BCF value of test substance 2 -phenylethyl propanoate ranges from 46 – 83.4 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-phenylethyl propanoate is not expected to bioaccumulate in the food chain.