Allyl butyrate

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:

not specified

Specific details on test material used for the study:

- Name of test material (IUPAC name): 2-Propen-1-yl butanoate
- Common name: Allyl butyrate
- Molecular formula: C7H12O2
- Molecular weight: 128.17 g/mol
- Smiles notation: C(OCC=C)(CCC)=O
- InChl: 1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3
- 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:

13.16

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : O=C(OCC=C)CCC

CHEM : BUTANOIC ACID, 2-PROPENYL ESTER

MOL FOR: C7 H12 O2

MOL WT : 128.17

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

Summary Results:

Log BCF (regression-based estimate): 1.12 (BCF = 13.2 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0462 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.90 (BAF = 7.97 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.20

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 = 1.119 (BCF = 13.16 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

The bioconcentration factor (BCF) of 2-Propen-1-yl butanoate was estimated to be 13.16 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.

Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-Propen-1-yl butanoate (CAS No. 12051 -78 -7). The bioconcentration factor (BCF) of 2-Propen-1-yl butanoate was estimated to be 13.16 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-Propen-1-yl butanoate is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-Propen-1-yl butanoate (CAS No. 12051 -78 -7). The bioconcentration factor (BCF) of 2-Propen-1-yl butanoate was estimated to be 13.16 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-Propen-1-yl butanoate is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

13.16 L/kg ww

Additional information

Various predicted data for the target compound 2-Propen-1-yl butanoate(CAS No. 2051-78-7) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-Propen-1-yl butanoate (CAS No. 12051 -78 -7). The bioconcentration factor (BCF) of 2-Propen-1-yl butanoate was estimated to be 13.16 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF over the entire pH scale (pH 0 -14) of the test substance 2-Propen-1-yl butanoate (CAS no. 2051 -78 -7) was estimated to be 21.5.

 

Bioconcentration Factor (BCF) of test chemical 2-Propen-1-yl butanoate (CAS no. 2051 -78 -7) was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 2-Propen-1-yl butanoate was estimated to be 28.05 at both pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 2-Propen-1-yl butanoate (CAS No. 2051 -78 -7). The bioconcentration factor (BCF) of 2-Propen-1-yl butanoate was estimated to be 23.6 (at 25 deg C).

 

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-Propen-1-yl butanoate was estimated to be 2.83 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-Propen-1-yl butanoate is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Ethyl propanoate (CAS no. 105-37-3), bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Ethyl propanoate. The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.21 and a regression equation. The estimated BCF (bioaccumulation factor) valueof Ethyl propanoate was determined to be 1.7 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Ethyl propanoate is considered to be non-accumulative in aquatic organisms.

 

For the read across chemical 2-methyl-2-propenoic acid 2-propenyl ester (CAS no. 96-05-9), the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 2-methyl-2-propenoic acid 2-propenyl ester. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 2.12 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of 2-methyl-2-propenoic acid 2-propenyl ester was determined to be 12 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2 -methyl-2 -propenoic acid 2 -propenyl ester is considered to be non-accumulative in aquatic organisms.

 

On the basis of above results for target chemical2-Propen-1-yl butanoate(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the BCF value of test substance2-Propen-1-yl butanoateranges from 2.83 – 28.05 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical2-Propen-1-yl butanoateis not expected to bioaccumulate in the food chain.