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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
Endpoint summary
Administrative data
Description of key information
Acute oral toxicity
The LD50 was estimated to be 275.34 mg/kg bw,when female Wistar rats were orally exposed with Cinnamyl nitrile (1885-38-7) via gavage.
Acute dermal toxicity
The LD50 value was estimated to be 1059.79 mg/kg bw,when male and female New Zealand White rabbits were exposed occlusively with Cinnamyl nitrile (1885-38-7) by dermal application for 24 hours.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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:
- Data is predicted using OECD QSAR toolbox version 3.3 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done by using OECD QSAR toolbox v3.3,2017
- GLP compliance:
- not specified
- Test type:
- other: Estimated data
- Limit test:
- no
- 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 - Species:
- rat
- Strain:
- Wistar
- Sex:
- female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Vehicle:
- unchanged (no vehicle)
- Details on oral exposure:
- No data available
- Doses:
- 275.34 mg/kg bw
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- female
- Dose descriptor:
- LD50
- Effect level:
- 275.34 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% Mortality was observed
- Mortality:
- No data available
- Clinical signs:
- No data available
- Body weight:
- No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- Category 3 based on GHS criteria
- Conclusions:
- The LD50 was estimated to be 275.34 mg/kg bw,when female Wistar rats were orally exposed with Cinnamyl nitrile (1885-38-7) via gavage.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Cinnamyl nitrile (1885-38-7).The LD50 was estimated to be275.34 mg/kg bw,when female Wistar rats were orally exposed with Cinnamyl nitrile (1885-38-7)via gavage.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and "i" )
and ("j"
and (
not "k")
)
)
and "l" )
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and "u" )
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and (
not "aa")
)
)
and "ab" )
and "ac" )
and ("ad"
and (
not "ae")
)
)
and ("af"
and (
not "ag")
)
)
and ("ah"
and "ai" )
)
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 No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Carbamoylation after isocyanate
formation OR AN2 >> Carbamoylation after isocyanate formation >>
N-Hydroxylamines OR AN2 >> Michael-type addition on alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on
alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered
Lactones OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated
carbonyl compounds OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes
OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >>
alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation by
aldehyde formed after metabolic activation OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR AN2 >> Shiff base formation after aldehyde
release OR AN2 >> Shiff base formation after aldehyde release >>
Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes OR
AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane
Derivatives OR AN2 >> Shiff base formation for aldehydes >> Haloalkane
Derivatives with Labile Halogen OR Michael addition OR Michael addition
>> Quinone type compounds OR Michael addition >> Quinone type compounds
>> Quinone methides OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Acridone, Thioxanthone, Xanthone and Phenazine
Derivatives OR Non-covalent interaction >> DNA intercalation >> Amino
Anthraquinones OR Non-covalent interaction >> DNA intercalation >>
Coumarins OR Non-covalent interaction >> DNA intercalation >> DNA
Intercalators with Carboxamide Side Chain OR Non-covalent interaction >>
DNA intercalation >> Fused-Ring Nitroaromatics OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
OR Non-covalent interaction >> DNA intercalation >> Quinones OR
Non-specific OR Non-specific >> Incorporation into DNA/RNA, due to
structural analogy with nucleoside bases OR Non-specific >>
Incorporation into DNA/RNA, due to structural analogy with nucleoside
bases >> Specific Imine and Thione Derivatives OR Radical OR Radical
>> Generation of reactive oxygen species OR Radical >> Generation of
reactive oxygen species >> Thiols OR Radical >> Generation of ROS by
glutathione depletion (indirect) OR Radical >> Generation of ROS by
glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR
Radical >> Radical mechanism by ROS formation OR Radical >> Radical
mechanism by ROS formation (indirect) or direct radical attack on DNA OR
Radical >> Radical mechanism by ROS formation (indirect) or direct
radical attack on DNA >> Organic Peroxy Compounds OR Radical >> Radical
mechanism by ROS formation >> Acridone, Thioxanthone, Xanthone and
Phenazine Derivatives OR Radical >> Radical mechanism by ROS formation
>> Polynitroarenes OR Radical >> Radical mechanism via ROS formation
(indirect) OR Radical >> Radical mechanism via ROS formation (indirect)
>> Amino Anthraquinones OR Radical >> Radical mechanism via ROS
formation (indirect) >> Coumarins OR Radical >> Radical mechanism via
ROS formation (indirect) >> Diazenes OR Radical >> Radical mechanism via
ROS formation (indirect) >> Fused-Ring Nitroaromatics OR Radical >>
Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary
Aromatic Amines OR Radical >> Radical mechanism via ROS formation
(indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Hydrazine Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >>
N-Hydroxylamines OR Radical >> Radical mechanism via ROS formation
(indirect) >> Nitro Azoarenes OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitroarenes with Other Active
Groups OR Radical >> Radical mechanism via ROS formation (indirect) >>
Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >>
Radical mechanism via ROS formation (indirect) >> p-Aminobiphenyl
Analogs OR Radical >> Radical mechanism via ROS formation (indirect) >>
p-Substituted Mononitrobenzenes OR Radical >> Radical mechanism via ROS
formation (indirect) >> Quinones OR Radical >> Radical mechanism via ROS
formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines
OR Radical >> Radical mechanism via ROS formation (indirect) >> Specific
Imine and Thione Derivatives OR Radical >> ROS formation after GSH
depletion OR Radical >> ROS formation after GSH depletion (indirect) OR
Radical >> ROS formation after GSH depletion (indirect) >> Quinoneimines
OR Radical >> ROS formation after GSH depletion >> Quinone methides OR
SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion
species OR SN1 >> Alkylation after metabolically formed carbenium ion
species >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >>
Carbenium ion formation OR SN1 >> Carbenium ion formation >>
Alpha-Haloethers OR SN1 >> DNA bases alkylation by carbenium ion formed
OR SN1 >> DNA bases alkylation by carbenium ion formed >> Diazoalkanes
OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >>
Nucleophilic attack after carbenium ion formation >> Specific Acetate
Esters OR SN1 >> Nucleophilic attack after diazonium or carbenium ion
formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion
formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation >> Amino Anthraquinones
OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >>
Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> N-Hydroxylamines OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
p-Aminobiphenyl Analogs OR SN1 >> Nucleophilic attack after metabolic
nitrenium ion formation >> Single-Ring Substituted Primary Aromatic
Amines OR SN1 >> Nucleophilic attack after reduction and nitrenium ion
formation OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation >> Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitro Azoarenes OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitroarenes with Other Active Groups OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitrobiphenyls and Bridged Nitrobiphenyls OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation >> Nitrophenols,
Nitrophenyl Ethers and Nitrobenzoic Acids OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Polynitroarenes OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
p-Substituted Mononitrobenzenes OR SN1 >> Nucleophilic substitution on
diazonium ions OR SN1 >> Nucleophilic substitution on diazonium ions >>
Specific Imine and Thione Derivatives OR SN2 OR SN2 >> Acylation OR SN2
>> Acylation >> Specific Acetate Esters OR SN2 >> Acylation involving a
leaving group OR SN2 >> Acylation involving a leaving group >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Acylation involving a leaving group
>> Haloalkane Derivatives with Labile Halogen OR SN2 >> Acylation
involving a leaving group after metabolic activation OR SN2 >> Acylation
involving a leaving group after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Alkylation, direct acting epoxides
and related OR SN2 >> Alkylation, direct acting epoxides and related >>
Epoxides and Aziridines OR SN2 >> Alkylation, direct acting epoxides and
related after cyclization OR SN2 >> Alkylation, direct acting epoxides
and related after cyclization >> Nitrogen Mustards OR SN2 >> Alkylation,
direct acting epoxides and related after P450-mediated metabolic
activation OR SN2 >> Alkylation, direct acting epoxides and related
after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon Derivatives OR SN2 >> Alkylation, nucleophilic substitution
at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at
sp3-carbon atom >> Haloalkane Derivatives with Labile Halogen OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom >> Sulfonates
and Sulfates OR SN2 >> Alkylation, ring opening SN2 reaction OR SN2 >>
Alkylation, ring opening SN2 reaction >> Four- and Five-Membered
Lactones OR SN2 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Coumarins OR SN2 >> Direct acting epoxides formed after
metabolic activation >> Quinoline Derivatives OR SN2 >> Direct acylation
involving a leaving group OR SN2 >> Direct acylation involving a leaving
group >> Acyl Halides OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation
>> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >>
DNA alkylation >> Vicinal Dihaloalkanes OR SN2 >> Internal SN2 reaction
with aziridinium and/or cyclic sulfonium ion formation (enzymatic) OR
SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium
ion formation (enzymatic) >> Vicinal Dihaloalkanes OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate
Esters OR SN2 >> Nucleophilic substitution at sp3 carbon atom after
thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at
sp3 carbon atom after thiol (glutathione) conjugation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> SN2 at an activated carbon atom OR
SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives OR SN2
>> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >>
Alpha-Haloethers OR SN2 >> SN2 at sulfur atom OR SN2 >> SN2 at sulfur
atom >> Sulfonyl Halides OR SN2 >> SN2 attack on activated carbon Csp3
or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >>
Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR
Non binder, MW>500 OR Non binder, non cyclic structure OR Strong binder,
NH2 group OR Strong binder, OH group OR Very strong binder, OH group OR
Weak binder, NH2 group OR Weak binder, OH group by Estrogen Receptor
Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Aliphatic amines (Mucous membrane irritation)
Rank C OR Aliphatic nitriles (Hepatotoxicity) Rank B OR Allyl esters
(Hepatotoxicity) Rank A OR Amineptine (Hepatotoxicity) Alert OR Anilines
(Hemolytic anemia with methemoglobinemia) Rank A OR Anilines
(Hepatotoxicity) Rank C OR Aromatic hydrocarbons (Liver enzyme
induction) Rank C OR Benzene/ Naphthalene sulfonic acids (Less
susceptible) Rank C OR Benzenesulfonamides (Toxicity to urinary system)
Rank B OR Chlorphentermine (Hepatotoxicity) Alert OR Halobenzenes
(Hepatotoxicity) Rank A OR Halobenzenes (Renal toxicity) Rank A OR
Hydrazines (Hepatotoxicity) Rank C OR Imidazole-2-thione derivatives
(Thyrotoxicity) Rank B OR Methyldopa (Hepatotoxicity) Alert OR
N-Alkyl-N'-phenyl-p-phenylenediamine (Hemolytic anemia with
methemoglobinemia) Rank B OR Nitrobenzenes (Hemolytic anemia with
methemoglobinemia) Rank A OR Nitrobenzenes (Hepatotoxicity) Rank C OR
Nitrobenzenes (Testicular toxicity) Rank C OR Organophosphates
(Neurotoxicity) Rank A OR Perhexiline (Hepatotoxicity) Alert OR Phenyl
phoshates (Lipodosis of adrenocortial) Rank C OR Phthalate esters
(Testicular toxicity) Rank C OR Pirprofen (Hepatotoxicity) Alert OR
Tamoxifen (Hepatotoxicity) Alert OR Thiocarbamates/Sulfides
(Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "l"
Similarity
boundary:Target:
N#CC=Cc1ccccc1
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4
g/kg by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m OR (!Undefined)Group CNHal Lipid Solubility < 4 g/kg
OR (!Undefined)Group CNHal Lipid Solubility < 400 g/kg OR
(!Undefined)Group CNS Surface Tension > 62 mN/m OR Group All log Kow <
-3.1 OR Group All Melting Point > 200 C OR Group C Aqueous Solubility <
0.0001 g/L OR Group C Melting Point > 55 C OR Group C Molecular Weight >
350 g/mol OR Group C Vapour Pressure < 0.0001 Pa OR Group CHal log Kow >
4.5 OR Group CHal Melting Point > 65 C OR Group CHal Molecular Weight >
280 g/mol OR Group CHal Molecular Weight > 370 g/mol OR Group CN Aqueous
Solubility < 0.0001 g/L OR Group CN Aqueous Solubility < 0.1 g/L OR
Group CN log Kow > 4.5 OR Group CN Melting Point > 180 C OR Group CN
Molecular Weight > 290 g/mol OR Group CN Vapour Pressure < 0.001 Pa OR
Group CNHal Aqueous Solubility < 0.001 g/L OR Group CNHal Aqueous
Solubility < 0.1 g/L OR Group CNHal log Kow > 3.8 OR Group CNHal
Molecular Weight > 370 g/mol OR Group CNHal Molecular Weight > 380 g/mol
OR Group CNS log Kow < 0.5 OR Group CNS log Kow < -2 OR Group CNS
Melting Point > 120 C OR Group CNS Melting Point > 50 C by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Ring
opening acylation at a carbonyl OR Acylation >> Ring opening acylation
at a carbonyl >> Anhydrides OR Pro-Michael Addition OR Pro-Michael
Addition >> Pro-quinone and related OR Pro-Michael Addition >>
Pro-quinone and related >> Phenylenediamines by Respiratory sensitisation
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael addition
to activated double bonds AND AN2 >> Michael addition to activated
double bonds >> alpha, beta - Unsaturated Carbonyls and Related
Compounds by Protein binding alerts for Chromosomal aberration by OASIS
v1.1
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Ac-SN2 OR Ac-SN2 >> Acylation
involving an activated (glucuronidated) carboxamide group OR Ac-SN2 >>
Acylation involving an activated (glucuronidated) carboxamide group >>
Carboxylic Acid Amines OR Ac-SN2 >> Direct acylation involving a leaving
group OR Ac-SN2 >> Direct acylation involving a leaving group >>
Carboxylic Acid Amines by Protein binding alerts for Chromosomal
aberration by OASIS v1.1
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael addition
to activated double bonds AND AN2 >> Michael addition to activated
double bonds >> alpha, beta - Unsaturated Carbonyls and Related
Compounds by Protein binding alerts for Chromosomal aberration by OASIS
v1.1
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as AN2 >> Michael-type addition to
activated double bonds in vinyl pyridines >> Ethenyl Pyridines by
Protein binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 6) ONLY
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Michael addition >> Polarised
Alkenes-Michael addition by DNA binding by OECD
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Schiff base formers OR Schiff
base formers >> Chemicals Activated by P450 to Mono-aldehydes OR Schiff
base formers >> Chemicals Activated by P450 to Mono-aldehydes >>
Benzylamines-Schiff base OR SN1 by DNA binding by OECD
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Acylation by DNA binding by OECD
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "ad"
Referential
boundary: The
target chemical should be classified as Vinyl/Allyl Nitriles by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "ae"
Referential
boundary: The
target chemical should be classified as Halo Ester by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "af"
Referential
boundary: The
target chemical should be classified as Vinyl/Allyl Nitriles by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "ag"
Referential
boundary: The
target chemical should be classified as Neutral Organics by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "ah"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.14
Domain
logical expression index: "ai"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.78
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 275.34 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2017)
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- 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:
- Data is predicted using OECD QSAR toolbox version 3.3 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done by using OECD QSAR toolbox v3.3,2017
- GLP compliance:
- not specified
- Test type:
- other: Estimated data
- Limit test:
- no
- 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 - Species:
- rabbit
- Strain:
- New Zealand White
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- occlusive
- Vehicle:
- unchanged (no vehicle)
- Details on dermal exposure:
- No data available
- Duration of exposure:
- 24 hours
- Doses:
- 1059.79 mg/kg bw
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 1 059.79 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% Mortality was observed
- Mortality:
- No data available
- Clinical signs:
- No data available
- Body weight:
- No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- Category 4 based on GHS criteria
- Conclusions:
- The LD50 value was estimated to be 1059.79 mg/kg bw,when male and female New Zealand White rabbits were exposed occlusively with Cinnamyl nitrile (1885-38-7) by dermal application for 24 hours.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for Cinnamyl nitrile (1885-38-7).The LD50 was estimated to be 1059.79 mg/kg bw,when male and female New Zealand White rabbits were exposed occlusively with Cinnamyl nitrile (1885-38-7) by dermal application for 24 hours.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and "k" )
and ("l"
and (
not "m")
)
)
and "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and "r" )
)
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 No alert found by DNA binding by
OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl
Halide >> Acyl halide OR Acylation >> Isocyanates and Isothiocyanates OR
Acylation >> Isocyanates and Isothiocyanates >> Isocyanates OR Acylation
>> P450 Mediated Activation to Isocyanates or Isothiocyanates OR
Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates
>> Benzylamines-Acylation OR Michael addition OR Michael addition >>
P450 Mediated Activation to Quinones and Quinone-type Chemicals OR
Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR
Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Hydroquinones OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Polycyclic
(PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition OR
Michael addition >> Polarised Alkenes-Michael addition OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated esters OR Michael addition >> Polarised Alkenes-Michael
addition >> Alpha, beta- unsaturated ketones OR Schiff base formers OR
Schiff base formers >> Chemicals Activated by P450 to Mono-aldehydes OR
Schiff base formers >> Chemicals Activated by P450 to Mono-aldehydes >>
Benzylamines-Schiff base OR Schiff base formers >> Direct Acting Schiff
Base Formers OR Schiff base formers >> Direct Acting Schiff Base Formers
>> Mono aldehydes OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >>
Carbenium Ion Formation >> Polycyclic (PAHs) and heterocyclic (HACs)
aromatic hydrocarbons-SN1 OR SN1 >> Iminium Ion Formation OR SN1 >>
Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium
Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1
>> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion
formation >> Aromatic phenylureas OR SN1 >> Nitrenium Ion formation >>
Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Secondary
aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic
amine OR SN2 OR SN2 >> Direct Acting Epoxides and related OR SN2 >>
Direct Acting Epoxides and related >> Epoxides OR SN2 >> SN2 at an sp3
Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by
DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to
alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated
Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base
formation >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation OR AN2 >> Schiff
base formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR AN2 >> Shiff base formation after aldehyde
release OR AN2 >> Shiff base formation after aldehyde release >>
Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes OR
AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane
Derivatives OR Non-covalent interaction OR Non-covalent interaction >>
DNA intercalation OR Non-covalent interaction >> DNA intercalation >>
DNA Intercalators with Carboxamide Side Chain OR Non-covalent
interaction >> DNA intercalation >> Quinones OR Non-specific OR
Non-specific >> Incorporation into DNA/RNA, due to structural analogy
with nucleoside bases OR Non-specific >> Incorporation into DNA/RNA,
due to structural analogy with nucleoside bases >> Specific Imine
and Thione Derivatives OR Radical OR Radical >> Generation of reactive
oxygen species OR Radical >> Generation of reactive oxygen species >>
Thiols OR Radical >> Radical mechanism by ROS formation (indirect) or
direct radical attack on DNA OR Radical >> Radical mechanism by ROS
formation (indirect) or direct radical attack on DNA >> Organic Peroxy
Compounds OR Radical >> Radical mechanism via ROS formation (indirect)
OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal
Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Quinones OR Radical >> Radical mechanism via ROS
formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines
OR Radical >> Radical mechanism via ROS formation (indirect) >> Specific
Imine and Thione Derivatives OR SN1 OR SN1 >> Nucleophilic attack after
carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium
ion formation >> Specific Acetate Esters OR SN1 >> Nucleophilic attack
after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack
after metabolic nitrenium ion formation >> Single-Ring Substituted
Primary Aromatic Amines OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitrobiphenyls and Bridged
Nitrobiphenyls OR SN1 >> Nucleophilic substitution on diazonium ions OR
SN1 >> Nucleophilic substitution on diazonium ions >> Specific Imine and
Thione Derivatives OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >>
Specific Acetate Esters OR SN2 >> Acylation involving a leaving group
OR SN2 >> Acylation involving a leaving group >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Acylation involving a leaving group
after metabolic activation OR SN2 >> Acylation involving a leaving group
after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2
>> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates,
Alkylthiophosphates and Alkylphosphonates OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> Nucleophilic
substitution at sp3 carbon atom after thiol (glutathione) conjugation OR
SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol
(glutathione) conjugation >> Geminal Polyhaloalkane Derivatives by DNA
binding by OASIS v.1.3
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "j"
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 Non
binder, non cyclic structure OR Strong binder, OH group OR Very strong
binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No Data by Ultimate biodeg
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as > 100 days OR 1 to 10 days OR 10
to 100 days by Ultimate biodeg
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Alkene AND Aryl AND Nitrile by
Organic Functional groups
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Allyl by Organic Functional
groups
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.5
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.02
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 1 059.79 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2017)
Additional information
Acute oral toxicity:
In different studies,Cinnamyl nitrile (1885-38-7)has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for Cinnamyl nitrile (1885-38-7).The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Cinnamyl nitrile (1885-38-7).The LD50 was estimated to be 275.34 mg/kg bw,when female Wistar rats were orally exposed with Cinnamyl nitrile (1885-38-7) via gavage.
Based on the QSAR prediction done using the Danish (Q)SAR Database, the LD50 was estimated to be 270 mg/kg bw on mouse for (E)-3-phenylprop-2-enenitrile (1885-38-7) having Reliability Index: 0.51 (moderate prediction quality).
Also it is further supported by experimental study given byU.S. National Library of Medicine (ChemIDplusA TOXNET Database, 2017)on structurally similar read across substanceusing 3-phenylpropanenitrile (645-59-0),Acute oral toxicity study was done in mouse using 3-phenylpropanenitrile (645-59-0).50% mortality was observed at dose concentration 116mg/kg bw, Hence LD50 value was considered to be 116mg/kg bw,when mouse was treated 3-phenylpropanenitrile (645-59-0) orally.
Also it is further supported by experimental study given byU.S. National Library of Medicine (ChemIDplusA TOXNET Database, 2017)on structurally similar read across substanceusing2-Propynenitrile, 3-phenyl-(935-02-4). Acute oral toxicity study was done in mouse using 2-Propynenitrile, 3-phenyl-(935-02-4).50% mortality was observed at dose concentration 113mg/kg bw, Hence LD50 value was considered to be 113mg/kg bw,when mouse was treated 2-Propynenitrile, 3-phenyl-(935-02-4) orally.
Thus, based on the above studies and predictions on Cinnamyl nitrile (1885-38-7)and its read across substances, it can be concluded that LD50 value is 275.34 mg/kg bw. Thus, comparing this value with the criteria of CLPCinnamyl nitrile (1885-38-7)can be classified as “Category III” for acute oral toxicity.
Acute dermal toxicity :
In different studies,Cinnamyl nitrile (1885-38-7)has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rabbits for Cinnamyl nitrile (1885-38-7).The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for Cinnamyl nitrile (1885-38-7).The LD50 was estimated to be 1059.79 mg/kg bw,when male and female New Zealand White rabbits were exposed occlusively with Cinnamyl nitrile (1885-38-7) by dermal application for 24 hours.
It is supported by experimental study given by Opdyke, D. L. J (Food and Cosmetics Toxicology, Volume 14, Supplement, Pages 659-893 (1976) )on structurally similar read across substanceusing Benzaldehyde(100-52-7).In acute dermal toxicity study, Rabbits were treated with Benzaldehyde(100-52-7)in the concentration of 1250 mg/kg bw by dermal application. No mortality was observed in treated rabbits at dose 1250 mg/kg bw. Therefore, LD50 value was considered to be >1250 mg/kg bw, when rabbits were treated with Benzaldehyde(100-52-7)by dermal application.
It is supported by experimental study given by D. Bickers et.al, (Food and Chemical Toxicology 43 (2005) 799–836)on structurally similar read across substanceusing Cinnamaldehyde(104-55-2).In acute dermal toxicity study,4 male and female New Zealand White Rabbits were treated with Cinnamaldehyde(104-55-2)in the concentration of 0,590, 830, 1000, 1230 or 1500 mg/kg bw by dermal application. Two animals in the 830 mg/kg bw group, one animal each in the 1000 mg/kg bw and 1230 mg/kg bw and all four animals in the 1500 mg/kg bw group died by day three. Deaths were preceded by decreased faeces, lethargy, ataxia and rales. Clinical signs included abnormalities in the treated skin areas, diarrhoea, decreased faeces, emaciation, ataxia, limited mobility due to severe skin reactions and increased uterine size was observed. The dose level at which this effect occurred was not specified. In the necropsy examination, abnormalities in the lungs, liver, kidneys and the gastrointestinal tract, brown staining in the anogenital region and yellow staining of the nose and mouth areas were observed. Therefore, The LD50 value was considered to be 1260 mg/kg bw, when 4 male and female New Zealand White rabbits were treated with Cinnamaldehyde (104-55-2) by dermal application.
Thus, based on the above studies and predictions on Cinnamyl nitrile (1885-38-7)and its read across substances, it can be concluded that LD50 value is1059.79mg/kg bw. Thus, comparing this value with the criteria of CLP Cinnamyl nitrile (1885-38-7)can be classified as “Category IV” for acute dermal toxicity.
Justification for classification or non-classification
Thus, comparing this value with the criteria of CLP Cinnamyl nitrile (1885-38-7)can be classified as “Category III” for acute oral toxicity and “Category IV” for acute dermal toxicity.
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