Cinnamonitrile

Endpoint summary

Description of key information

Bioaccumulation: aquatic/sediments:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for (E)-3-phenylprop-2-enenitrile (CAS No. 1885-38-7) is 9.124 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical (E)-3-phenylprop-2-enenitrile is non bioaccumulative in food chain.

Additional information

Bioaccumulation: aquatic/sediments:

Various predicted data for the target compound (E)-3-phenylprop-2-enenitrile (CAS no.1885 -38 -7) and supporting weight of evidence study for its read across chemical were reviewed for the bioaccumulation end point are summarized as below:

In a prediction done by using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for test chemical (E)-3-phenylprop-2-enenitrile is 9.124 L/kg wet-wt at 25 deg.

Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) and Bio-concentration Factor at range pH 1-14  of the chemical (E)-3-phenylprop-2-enenitrile estimated to be 34.3 dimensionless.

Next prediction done by using Scifinder database of American Chemical Society, (2017) and Bioconcentration factor (BCF) for test chemical (E)-3-phenylprop-2-enenitrile (CAS No: 1885-38-7) was estimated in aquatic organisms by at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance (E)-3-phenylprop-2-enenitrile at pH 1-10 and temperature 25 °C was estimated to be 19.8 dimensionless.

 

Similarly, another prediction done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry (RCS, 2017) and Bioconcentration factor (BCF) of test substance (E)-3-phenylprop-2-enenitrile at pH 5.5 and pH 7.4 was estimated to be 37.78 dimensionless. This BCF value suggests that the test chemical (E)-3-phenylprop-2-enenitrile is non bioaccumulative in aquatic organisms.

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 (E)-3-phenylprop-2-enenitrile was estimated to be 9.32 dimensionless . The predicted BCF result is based on the 5 OECD principles.

In a supporting weight of evidence study (From authoritative database, HSDB, 2017) the bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical (2E)-3 -phenylprop-2 -enal (CAS no. 104 -55 -2). The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.9 and a regression derived equation. The BCF (bioaccumulation factor) value of (2E)-3 -phenylprop-2 -enal was determined to be 8 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (2E)-3 -phenylprop-2 -enal is considered to be non-accumulative in aquatic organisms.

Another supporting weight of evidence study done from authoritative database (J, check, 2017) in this study bioaccumulation test was conducted for 8 weeks for determination the bioconcentration factor (BCF) of read across substance (2-bromovinyl) benzene i.e beta-bromostyrene (CAS no. 103-64-0) on test organism Cyprinus carpio. The recovery ratio was- Test water: 1st concentration area: 91.4 %, 2nd concentration area: 84.1 %, Fish: 73.5 %, Vehicle used was Tween 80 with concentrations 1st Concentration area: 1 ppm(w/v), 2nd Concentration area: 0.1 ppm(w/v) respectively. And Nominal concentrations used in the study as - 1st Concentration area: 0.1 ppm(w/v), 2nd Concentration area : 0.01 ppm(w/v) and Range finding study was carried out on Rice fish (Oryzias latipes) and the 48 hr TLm(48h) 5.05 ppm(w/v).  Thus according to static Fish Test the BCF value for test substance (2-bromovinyl) benzene i.e beta-bromostyrene was observed to be 34-143 L/kg at dose concentration 0.1 ppm(w/v) and 38- 235 L/kg at dose concentration 0.01 ppm(w/v) on test organism Cyprinus carpio during 8 weeks period. These BCF values indicate that the read across substance (2-bromovinyl) benzene i.e beta-bromostyrene (Cas no. 103-64-0) is not bioaccumulative in fish and food chain.

On the basis of above results for target chemical (E)-3-phenylprop-2-enenitrile (CAS no.1885 -38 -7)  (from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From HSDB and J check) it can be concluded that the BCF value of test substance(E)-3-phenylprop-2-enenitrileranges from 9.124 to 37.78 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical(E)-3-phenylprop-2-enenitrileis expected to be nonbioaccumulative in the food chain.