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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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: screening tests
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- The prediction was done by using OECD QSAR tool box v3.3
- 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 - Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: % degradation (BOD)
- Value:
- 1.186
- Sampling time:
- 28 d
- Remarks on result:
- other: other details not available
- Details on results:
- The test chemical (E)-3-phenylprop-2-enenitrile showed 1.1857 % biodegradation by considering BOD parameter in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The test chemical (E)-3-phenylprop-2-enenitrile showed 1.1857 % biodegradation by considering BOD parameter and Microorganisms as inoculum in 28 days. Based on percent biodegradability value it is concluded that this test chemical is not readily biodegradable.
- Executive summary:
Biodegradability of test chemical (E)-3-phenylprop-2-enenitrile (CASno.1885-38-7) was predicted by using OECD QSAR tool box v3.3 with log Kow as primary descriptor. The test chemical (E)-3-phenylprop-2-enenitrile showed 1.1857 % biodegradation by considering BOD parameter and Microorganisms as inoculum in 28 days. Based on percent biodegradability value it is concluded that this test chemical is not readily biodegradable.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
Estimation method: Takes average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((("a"
or "b" or "c" or "d" )
and "e" )
and "f" )
and "g" )
and "h" )
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and "o" )
and "p" )
and "q" )
and ("r"
and "s" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkene AND Aryl AND Nitrile by
Organic Functional groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkene AND Aryl AND Nitrile AND
Overlapping groups by Organic Functional groups (nested)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acetylenic Carbon [#C] AND
Aromatic Carbon [C] AND Olefinic carbon [=CH- or =C<] by Organic
functional groups (US EPA)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aromatic compound by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 5) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 6) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 7) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as weeks - months by Biodeg
ultimate (Biowin 3) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Not categorized by US-EPA New
Chemical Categories
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acid Chlorides OR Aldehydes
(Acute toxicity) OR Aliphatic Amines OR Anhydrides, Carboxylic acid OR
Anilines (Acute toxicity) OR Anionic Surfactants OR
Benzotriazole-hindered phenols OR Benzotriazoles (Acute toxicity) OR
beta-Naphthylamines, Sulfonated OR Cationic (quaternary ammonium)
surfactants OR Dianilines OR Diisocyanates OR Epoxides OR Esters (Acute
toxicity) OR Esters (Chronic toxicity) OR Hydrazines and Related
Compounds OR Imides (Acute toxicity) OR Neutral Organics OR Organotins
(Acute toxicity) OR Peroxides OR Phenols (Acute toxicity) OR
Polynitroaromatics (Acute toxicity) OR Soluble complexes of Zinc OR
Substituted Triazines (Acute toxicity) OR Thiols (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Strong
binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No pKa value AND No pKb value by
Ionization at pH = 1
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Acidic [0,10) OR Acidic [20,30)
OR Acidic [90,100] OR Basic [0,10) OR Basic [10,20) OR Basic [20,30) OR
Basic [30,40) OR Basic [50,60) OR Basic [70,80) OR Basic [90,100] by
Ionization at pH = 1
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (pH 6.5-7.4) ONLY
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 118
Da
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 154
Da
Description of key information
Biodegradability of test chemical (E)-3-phenylprop-2-enenitrile (CASno.1885-38-7) was predicted by using OECD QSAR tool box v3.3 with log Kow as primary descriptor. The test chemical (E)-3-phenylprop-2-enenitrile showed 1.1857 % biodegradation by considering BOD parameter and Microorganisms as inoculum in 28 days. Based on percent biodegradability value it is concluded that this test chemical is not readily biodegradable.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Predicted data for the target compound (E)-3-phenylprop-2-enenitrile (CAS no.1885-38-7)and supporting weight of evidence studies for its read across substance were reviewed for the biodegradation end point which is summarized as below:
In first weight of evidence study biodegradability of test chemical (E)-3-phenylprop-2-enenitrile (CASno.1885-38-7) was predicted by using OECD QSAR tool box v3.3 with log Kow as primary descriptor. The test chemical (E)-3-phenylprop-2-enenitrile showed 1.1857 % biodegradation by considering BOD parameter and Microorganisms as inoculums in 28 days. Based on percent biodegradability value it is concluded that this test chemical is not readily biodegradable.
Another prediction was done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate biodegradation potential of the test compound(E)-3-phenylprop-2-enenitrile (CAS no. 1885-38-7) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical (E)-3-phenylprop-2-enenitrileis expected to be not readily biodegradable.
In supporting weight of evidence study Biodegradation experiment was carried out according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)) for evaluating the percentage biodegradability of read across substance (2-bromovinyl)benzene (CAS no. 103-64-0) from Eisei Kagaku journal (1988). Initial test substance conc. used in the study was 20 mg/L. A water, acetone or DMSO solution (0.1 ml) of the read across chemical was added to a mixture of river/sea water (4.9 ml) from an unpolluted area and an autoclaved solution (5.0ml) of 0.2% peptone in a sterile test tube with a tight plug. After sealed with film and fixed at an angle of 30°in a dark box, the test tubes were incubated at 30°C and shaked at 120rpm. Inoculum used for the study was mixed culture obtained from different sources (Sea water from Enoshima Beach and River water from Tama River).The percentage degradation of test substance in both river and sea water was determined to be 5 and 6% by BOD parameter in 3 days. Thus, based on percentage degradation, read across chemical (2-bromovinyl)benzene is considered to be not readily biodegradable in nature.
Another weight of evidence study done from authoritative database ( Jcheck, 2017) for read across chemical (2 -bromovinyl)benzene (CAS no.103-62-4). In this study Biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance (2 -bromovinyl)benzene (CAS no. 103-62-4). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance was determined to be 0 and 4% degradation by BOD and GC parameter in 28 days. Thus, based on percentage degradation, read across chemical (2 -bromovinyl)benzene is considered to be not readily biodegradable in nature.
On the basis of results of above mentioned studies for target chemical (E)-3-phenylprop-2-enenitrile (CAS no.1885-38-7) (from OECD QSAR tool box v3.3 and EPI suite) and supporting weight of evidence study. It is concluded that the test chemical (E)-3-phenylprop-2-enenitrile can be expected to be not readily biodegradable.
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