Allyl propionate

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:

Data is from computational model developed by 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:

not specified

Specific details on test material used for the study:

- Name (IUPAC): 2-Propenyl Propanoate
- Molecular formula: C6H10O2
- Molecular weight: 114.143 g/mol
- Smiles notation: CCC(=O)OCC=C
- InChl: 1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
- Substance type: Organic
- Physical state: pale yellow coloured liquid

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

other: estimation

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:

6.241 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

==============================

SMILES : CCC(=O)OCC=C

CHEM  :

MOL FOR: C6 H10 O2

MOL WT : 114.15

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

Summary Results:

Log BCF (regression-based estimate): 0.80 (BCF = 6.24 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0335 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.54 (BAF = 3.47 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 1.71

 

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 = 0.795 (BCF = 6.241 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for 2-Propenyl Propanoate (CAS No. 2408-20-0) is 6.241L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 2-Propenyl Propanoate is non bioaccumulative in food chain.

Executive summary:

Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for 2-Propenyl Propanoate (CAS No. 2408-20-0) is 6.241L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 2-Propenyl Propanoate is non bioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for 2-Propenyl Propanoate (CAS No. 2408-20-0) is 6.241L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 2-Propenyl Propanoate is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):

6.241 L/kg ww

Additional information

Predicted data from five different sources for the target compound 2-Propenyl Propanoate (CAS No. 2408-20-0) and supporting weight of evidence studies for its read across substances were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction done by using BCFBAF Program (v3.00) model of EPI suite ( Estimation Program Interface,2017) the estimated bio concentration factor (BCF) for 2-Propenyl Propanoate (CAS No. 2408-20-0) is 6.241L/kg wet-wt at 25 deg. c

Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of Advanced Chemistry Development / I-lab predictive module (2017) Bio-concentration Factor at range pH 1-14  of the chemical 2-Propenyl Propanoate (CAS no.2408 -20 -0) estimated to be 8.50 dimensionless.

Next prediction done by using Scifinder database of American Chemical Society (ACS, 2017) the Bioconcentration factor (BCF) for test chemical 2-Propenyl Propanoate (CAS No: 2408-20-0) was predicted in aquatic organisms by at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 2-Propenyl Propanoate at pH 1-10 and temperature 25 °C was estimated to be 9.67 dimensionless.

Another prediction done by Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry 2017 the Bioconcentration factor (BCF) for test chemical 2-Propenyl Propanoate (CAS No: 2408-20-0) was predicted in aquatic organisms at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance 2-Propenyl Propanoate at pH 5.5 and pH 7.4 was estimated to be 10.01 dimensionless.

Last prediction done 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 substance 2-Propenyl Propanoate (CAS no.2408-20-0) was estimated to be 3.26 dimensionless it is based on the 5 OECD principles.

In a supporting weight of evidence study from authoritative database Hazardous Substance Data bank (HSDB, 2017) of read across chemical Ethyl Propanoate (CAS no. 105-37-3) BCF value estimated was 1.7 dimensionless by using log Kow of 1.21 and regression derived equation.

In another supporting weight of evidence study from same source as mentioned above ( HSDB, 2017) of read across chemical Allyl Acetate(CAS no. 591-87-7) BCF value estimated was 3.2 dimensionless by using log Kow of 0.97 and regression derived equation.

On the basis of above results for target chemical 2-Propenyl Propanoate (CAS no.2408-20-0) (from EPI suite, ACD lab, Scifinder, Chemspider and CompTox Chemistry Dashboard, 2017) and for its read across substances (from authoritative database HSDB 2017) , it can be concluded that the BCF value of test substance 2-Propenyl Propanoate ranges from 1.7 to 6.241 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-Propenyl Propanoate is expected to be non-bioaccumulative in the food chain.