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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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- 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 KOCWIN Program (v2.00)
- GLP compliance:
- not specified
- Type of method:
- other: MCI Method
- Media:
- soil
- 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
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 318.5 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc= 2.5031 (estimated by MCI method)
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The Soil Adsorption Coefficient i.e. Koc value of test chemical (E)-3-phenylprop-2-enenitrile (CAS No. 1885-38-7) was estimated using EPI suite KOCWIN Program (v2.00) as 318.5 L/kg (log Koc= 2.5031) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical (E)-3-phenylprop-2-enenitrile has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.
- Executive summary:
The Soil Adsorption Coefficient i.e. Koc value of test chemical (E)-3-phenylprop-2-enenitrile (CAS No. 1885-38-7) was estimated using EPI suite KOCWIN Program (v2.00) as 318.5 L/kg (log Koc= 2.5031) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical (E)-3-phenylprop-2-enenitrile has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : C(#N)C=Cc(cccc1)c1
CHEM : 2-Propenenitrile, 3-phenyl-, (E)-
MOL FOR: C9 H7 N1
MOL WT : 129.16
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 4.932
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.1708
Fragment Correction(s):
1 Nitrile/Cyanide (-C#N) ............... : -0.6677
Corrected Log Koc .................................. : 2.5031
Estimated Koc: 318.5 L/kg <===========
Description of key information
The Soil Adsorption Coefficient i.e. Koc value of test chemical (E)-3-phenylprop-2-enenitrile (CAS No. 1885-38-7) was estimated using EPI suite KOCWIN Program (v2.00) as 318.5 L/kg (log Koc= 2.5031) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical (E)-3-phenylprop-2-enenitrile has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 318.5
Additional information
Various predicted data for the target compound of 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 Adsorption end point are summarized as below.
First prediction was done by using Estimation Program Interface (EPI suite, 2017) KOCWIN Program (v2.00) and Soil Adsorption Coefficient i.e. Koc value of test chemical (E)-3-phenylprop-2-enenitrile was estimated to be 318.5 L/kg (log Koc= 2.5031) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical (E)-3-phenylprop-2-enenitrile has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.
Another prediction was done by using Adsorption Coefficient module (v12.1.0.50374) of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) program in this prediction the Soil Adsorption Coefficient i.e., Koc value of test substance (E)-3-phenylprop-2-enenitrile was estimated as Koc 437 dimensionless (log Koc= 2.6404). This log Koc value indicates that the test substance (E)-3-phenylprop-2-enenitrile has a moderate sorption to soil and therefore have slow migration potential to groundwater.
Similarly, next prediction was done by using Chemspider-ACD/Phy chem suite of Royal Society of Chemistry (RCS, 2017) and soil adsorption co-efficient i.e., Koc value of test substance (E)-3-phenylprop-2-enenitrile was estimated to be 468.43 dimensionless (log Koc= 2.6706) at pH 5.5 and 7.4 and temperature 25 deg.C .This Koc value at different pH indicates that the chemical (E)-3-phenylprop-2-enenitrile has moderate sorption to soil and sediments and therefore test chemical has slow migration potential to ground water.
Another prediction was done by Using Sci Finder database of American Chemical Society (ACS, 2017) and the soil adsorption co-efficient i.e., Koc value of test chemical (E)-3-phenylprop-2-enenitrile was estimated to be 295.0 dimensionless ( log Koc = 2.4698) at pH 1-10 at temperature 25 deg.c. this value suggests that this test chemical has low sorption to soil and therefore have moderate migration potential to ground water.
Further, last prediction was 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 adsorption coefficient i.e KOC for test substance (E)-3-phenylprop-2-enenitrile was estimated to be 55.3 L/kg (log Koc = 1.7427) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance (E)-3-phenylprop-2-enenitrile has a low sorption to soil and sediment and therefore has moderate migration potential to ground water
In a supporting weight of evidence study (From authoritative database, HSDB, 2017) the Koc value for read across chemical (2E)-3-phenylprop-2-enal (CAS no. 104-55-2) was estimated by using a log Kow of 1.9 and a regression-derived equation. The estimated Koc value is 37 dimensionless and log Koc is 1.5682 this log Koc value suggests that read across chemical (2E)-3-phenylprop-2-enal is expected to have low sorption to soil and sediment and therefore have moderate migration potential to ground water.
Another supporting weight of evidence study done from same source as mentioned above (HSDB, 2017) the Koc of read across substance (2-bromovinyl)benzene i.e., beta-bromostyrene estimated to be 960 (Log koc= 2.9822) using a structure estimation method based on molecular connectivity indices. This estimated Koc value suggests that read across chemical (2-bromovinyl)benzene i.e., beta-bromostyrene is expected to have moderate sorption to soil and sediment and therefore this read across chemical has low migration potential to ground water.
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, Comptox chemistry dashboard and Chemspider 2017) and for its read across chemicals (From authoritative database HSDB) it can be concluded that the log Koc value of test substance (E)-3-phenylprop-2-enenitrile ranges from 1.7427 to 2.6706 indicating that the chemical (E)-3-phenylprop-2-enenitrile has low to moderate sorption to soil and sediment and therefore it has moderate to slow migration potential to ground water.
[LogKoc: 2.5031]
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