Phenethyl phenylacetate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

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 program developed by the USEPA.

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Prediction done using BCFBAF (v3.01) model

GLP compliance:

no

Radiolabelling:

no

Vehicle:

no

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

flow-through

Water / sediment media type:

natural water: freshwater

Test temperature:

25 °C

Reference substance (positive control):

no

Key result

Temp.:

25 °C

Type:

BCF

Value:

309.6 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(OCCc(cccc1)c1)Cc(cccc2)c2

CHEM : Benzeneacetic acid, 2-phenylethyl ester

MOL FOR: C16 H16 O2

MOL WT : 240.30

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

Summary Results:

Log BCF (regression-based estimate): 2.49 (BCF = 310 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0514 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.35 (BAF = 22.4 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.28

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 = 2.491 (BCF = 309.6 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of test chemical was estimated to be 309.6 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 309.6 L/kg whole body w.w (at 25 °C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 309.6 L/kg whole body w.w (at 25 °C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

309.6 L/kg ww

Additional information

Various predicted data of the test chemical and supporting weight of evidence study for its structurally and functionally similar read across chemical were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction done using the BCFBAF Program of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 309.6 L/kg whole body w.w (at 25 °C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

 

Bioconcentration Factor (BCF) of test chemical was estimated using Chemspider database. The bioconcentration factor of test chemical was estimated to be 746.06 at pH both 5.5 and 7.4, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

 

Another predicted data was estimated using SciFinder database (American Chemical Society (ACS) was used for predicting the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 574 at pH range 1-10 respectively (at 25 °C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the bioaccumulation i.e BCF for test chemical was estimated to be 343 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test chemical is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database, the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. 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 test chemical was determined to be 270 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is considered to be non-accumulative in aquatic organisms.

 

Above studies further supported by this study from authoritative databases. Principle of this study was to determine the the BCF value of test chemical using a log Kow of 1.96 and a regression-derived equation. The BCF value of test chemical was determined to be 18 dimensionless by using a log Kow of 1.96 and a regression-derived equation. By this BCF value of the test chemical, it is concluded that this test chemical in non bioaccumulative in nature as this value is far less than 2000 criteria.

On the basis of above results for test chemical, it can be concluded that the BCF value of test chemical was evaluated to be upto 746.06, which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.