Cinnamyl 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:

key study

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 the test material: Cinnamyl butyrate
- IUPAC name: (2E)-3-phenylprop-2-en-1-yl butanoate
- Molecular formula: C13H16O2
- Molecular weight: 204.267 g/mol
- Substance type: Organic
- Smiles: c1(\C=C\COC(CCC)=O)ccccc1
- InChI: 1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+
- 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:

156.4 other: L/kg wet-wt

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

Validity criteria fulfilled:

not specified

Conclusions:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7). The bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate was estimated to be 156.4 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the (2E)-3-phenylprop-2-en-1-yl butanoate 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 (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7). The bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate was estimated to be 156.4 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the (2E)-3-phenylprop-2-en-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 (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7). The bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate was estimated to be 156.4 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the (2E)-3-phenylprop-2-en-1-yl butanoate is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):

156.4 L/kg ww

Additional information

Following studies include the predicted data for the target chemical to conclude the extent of (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) towards bio concentration in environment is summarized as follows:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7). The bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate was estimated to be 156.4 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the (2E)-3-phenylprop-2-en-1-yl butanoate is not expected to bioaccumulate in the food chain.

Similarly supported by the predicted data and data is from ACD (Advanced Chemistry Development)/I-Lab Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor over the entire pH scale of the test substance estimated to be 369 dimensionless. This value indicates that the test substance found to be non-accumulative in aquatic organisms.

Another estimation 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 (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7)was estimated to be 66.4 dimensionless .

Further it is supported by the estimation from the authoritative database The Bioconcentration factor (BCF) for test chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) was predicted in aquatic organisms by Scifinder database at pH 1-14 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) at pH 1-14 and temperature 25 °C was estimated to be 356 dimensionless.  This BCF value at pH 1-10 and temperature 25 °C suggests that the test chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) is non bioaccumulative in aquatic organisms.