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EC number: 217-552-5 | CAS number: 1885-38-7
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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 of test material (IUPAC name): (E)-3-phenylprop-2-enenitrile
- Common name: Cinnamyl nitrile
- Molecular formula: C9H7N
- Molecular weight: 129.161 g/mol
- Smiles notation: N#C\C=C\c1ccccc1
- InChl: 1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+
- Substance type: Organic - 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:
- 9.124 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimated
- Remarks on result:
- other: Non-bioaccumulative
- Validity criteria fulfilled:
- not specified
- Conclusions:
- 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.
- Executive summary:
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.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : C(#N)C=Cc(cccc1)c1
CHEM : 2-Propenenitrile, 3-phenyl-, (E)-
MOL FOR: C9 H7 N1
MOL WT : 129.16
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.96 (BCF = 9.12 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.244 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.96 (BAF = 9.05 L/kg wet-wt)
Log Kow (experimental): 1.96
Log Kow used by BCF estimates: 1.96
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 = 0.960 (BCF = 9.124 L/kg wet-wt)
Description of key information
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.
Key value for chemical safety assessment
- BCF (aquatic species):
- 9.124 L/kg ww
Additional information
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-enenitrile ranges from 9.124 to 37.78 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (E)-3-phenylprop-2-enenitrile is expected to be nonbioaccumulative in the food chain.
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