Cinnamyl 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): (2E)-3-phenylprop-2-en-1-yl propanoate
- Molecular formula: C12H14O2
- Molecular weight: 190.241 g/mol
- Smiles notation: c1(\C=C\COC(CC)=O)ccccc1
- InChl: 1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6+
- Substance type: Organic
-Physical state: colourless pale yellow 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:

74.17 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

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

SMILES : c1(C=CCOC(=O)(CC))ccccc1

CHEM  :

MOL FOR: C12 H14 O2

MOL WT : 190.24

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

Summary Results:

Log BCF (regression-based estimate): 1.87 (BCF = 74.2 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.108 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.58 (BAF = 38 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.34

 

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 = 1.870 (BCF = 74.17 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 (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) is 74.17 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test (2E)-3-phenylprop-2-en-1-yl 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 (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) is 74.17 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test (2E)-3-phenylprop-2-en-1-yl 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 (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) is 74.17 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test (2E)-3-phenylprop-2-en-1-yl propanoate is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):

74.17 L/kg ww

Additional information

Various predicted data for the target compound (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No.103-56-0) and supporting weight of evidence study for its read across chemicals were reviewed for the bioaccumulation end points 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) of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) is 74.17 L/kg wet-wt at 25 deg. C which does not exceed the bioconcentration threshold of 2000.

Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017 the Bio-concentration Factor at range pH 1-14  of the chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS no.103-56-0) estimated to be 146 dimensionless.

Next prediction done by using SciFinder database of ACS (American Chemical Society, 2017) The Bioconcentration factor (BCF) for test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No: 103-56-0) was predicted in aquatic organisms at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance (2E)-3-phenylprop-2-en-1-yl propanoate at pH 1-10 and temperature 25 °C was estimated to be 146 dimensionless.

Fourth prediction done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry, 2017 to estimate Bioconcentration factor (BCF) of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No: 103-56-0) in aquatic organisms at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance (2E)-3-phenylprop-2-en-1-yl propanoate at pH 5.5 and pH 7.4 was estimated to be 128.59 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 (2E)-3-phenylprop-2-en-1-yl propanoate (CAS no.103 -56 -0) was estimated to be 8.60 dimensionless it is based on the 5 OECD principles.

In a supporting weight of evidence study bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across chemical (3E)-4-phenylbut-3-en-2-one (CAS no 122-57-6) on test organism Cyprinus carpio. Recovery ratio was Test water : 87.1 %, Fish : 69.4 %, - Limit of quantitation : Test water : 1st concentration area : 0.0023 mg/L and 2nd concentration area : 0.00023 mg/L, Fish : 0.14 microg/g. The vehicle used in the study was HCO-40 at 1st Concentration area: 1 mg/L, 2nd Concentration area : 0.1 mg/L. Range finding and preliminary study was carried out on Rice fish (Oryzias latipes) at concentrations : LC50(48h) 9.80 mg/L, and Nominal concentrations used was 1st Concentration area: 0.1 mg/L, 2nd Concentration area: 0.01 mg/L. Thus according to static Fish Test the BCF value of read across chemical (3E)-4-phenylbut-3-en-2-one was observed to be ≤ 1.7 L/kg at dose concentration 0.1 mg/L and ≤ 18 L/kg at dose concentration 0.01 mg/L on test organism Cyprinus carpio during 6 weeks period on the basis of lipid content. These BCF values indicate that the read across substance(3E)-4-phenylbut-3-en-2-one is not bioaccumulative in fish and food chain as these values are far less than 2000 criteria.

In another supporting weight of evidence study of read across chemical ß-Nitrostyrol (CAS no.102-96-5) BCF value was estimated to be 11 dimensionless by using log Kow of 2.11 and regression derived equation and it is far less than 2000 criteria so it is concluded that read across chemical ß-Nitrostyrol is non bioaccumulative.

On the basis of above results for target chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS no.103 -56 -0) (from EPI suite, ACD labs, Scifinder, Chemspider and CompTox Chemistry Dashboard 2017) and its read across chemicals (From authoritative database) it can be concluded that the BCF value of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate ranges from 8.60 to 146 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (2E)-3-phenylprop-2-en-1-yl propanoate is expected to be non-bioaccumulative in the food chain.