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EC number: 203-128-7 | CAS number: 103-61-7
- 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
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for (2E)-3-phenylprop-2-en-1-yl butanoate. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. (2E)-3-phenylprop-2-en-1-yl butanoate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- 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 from OECD QSAR Toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Refer below principle
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3, 2017
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - Name of the test material: Cinnamyl butyrate
- IUPAC name: (2E)-3-phenylprop-2-en-1-yl butanoate
- Molecular formula: C13H16O2
- Molecular weight: 204.267 g/mol
- Substance type: Organic
- Smiles: c1(\C=C\COC(CCC)=O)ccccc1 - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- No data
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation system
- Test concentrations with justification for top dose:
- No data
- Vehicle / solvent:
- No data
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Positive control substance:
- not specified
- Details on test system and experimental conditions:
- No data
- Rationale for test conditions:
- No data
- Evaluation criteria:
- Prediction is done considering a dose dependent increase in the number of revertants/plate
- Statistics:
- No data
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Additional information on results:
- No data
- Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- (2E)-3-phenylprop-2-en-1-yl butanoate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for (2E)-3-phenylprop-2-en-1-yl butanoate. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. (2E)-3-phenylprop-2-en-1-yl butanoate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Gene mutation"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((("a"
or "b" or "c" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and "j" )
and ("k"
and "l" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters OR Vinyl/Allyl Esters by
Aquatic toxicity classification by ECOSAR ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 Reaction at a
sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated
alkyl esters and thioesters by Protein binding by OASIS v1.3 ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "e"
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 >> 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 >> Shiff base formation after aldehyde release OR AN2 >>
Shiff base formation after aldehyde release >> Specific Acetate Esters
OR AN2 >> Thioacylation via nucleophilic addition after
cysteine-mediated thioketene formation OR AN2 >> Thioacylation via
nucleophilic addition after cysteine-mediated thioketene formation >>
Haloalkenes with Electron-Withdrawing Groups OR Non-covalent interaction
OR Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Coumarins OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Nitroaromatics OR
Non-covalent interaction >> DNA intercalation >> Quinones OR Radical 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 via
ROS formation (indirect) OR Radical >> Radical mechanism via ROS
formation (indirect) >> Conjugated Nitro Compounds OR Radical >> Radical
mechanism via ROS formation (indirect) >> Coumarins OR Radical >>
Radical mechanism via ROS formation (indirect) >> Fused-Ring
Nitroaromatics OR Radical >> Radical mechanism via ROS formation
(indirect) >> N-Hydroxylamines OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> p-Substituted
Mononitrobenzenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Quinones 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 >> Nucleophilic attack after carbenium ion formation
OR SN1 >> Nucleophilic attack after carbenium ion formation >>
Pyrrolizidine Derivatives 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 >> N-Hydroxylamines OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation >>
Conjugated Nitro Compounds OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Fused-Ring Nitroaromatics OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitrobiphenyls and Bridged Nitrobiphenyls
OR SN1 >> Nucleophilic attack after reduction and nitrenium ion
formation >> p-Substituted Mononitrobenzenes OR SN2 OR SN2 >> Acylation
OR SN2 >> Acylation >> Specific Acetate Esters 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 >> Haloalkenes with Electron-Withdrawing Groups 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 >>
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 >>
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 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2
reaction >> Sultones OR SN2 >> SN2 at an activated carbon atom OR SN2 >>
SN2 at an activated carbon atom >> Quinoline Derivatives by DNA binding
by OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation of Heterocyclic Ring Systems OR
Michael addition >> P450 Mediated Activation of Heterocyclic Ring
Systems >> Furans OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals 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 >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 OR
SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >>
Allyl benzenes OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion
Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation
OR SN1 >> Nitrenium Ion formation >> Aromatic nitro 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 >> SN2 at an sp3 Carbon atom OR
SN2 >> SN2 at an sp3 Carbon atom >> Sulfonates by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, non cyclic structure by
Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> SN2 Reaction at a
sp3 carbon atom AND SN2 >> SN2 Reaction at a sp3 carbon atom >>
Activated alkyl esters and thioesters by Protein binding by OASIS v1.3
ONLY
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.35
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 13.4
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Gene mutation in vitro:
Prediction model based estimation and data from read across chemicals have been reviewed to determine the mutagenic nature of Cinnamyl butyrate. The studies are as mentioned below:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for (2E)-3-phenylprop-2-en-1-yl butanoate. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. (2E)-3-phenylprop-2-en-1-yl butanoate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Gene mutation toxicity was predicted for cinnamyl butyrate using the battery approach from Danish QSAR database (2017). The study assumed the use of Salmonella typhimurium bacteria in the Ames test. The end point for gene mutation has been modeled in the Danish QSAR using the three software systems Leadscope, CASE Ultra and SciQSAR. Based on predictions from these three systems, a fourth and overall battery prediction is made. The battery prediction is made using the so called Battery algorithm. With the battery approach it is in many cases possible to reduce “noise” from the individual model estimates and thereby improve accuracy and/or broaden the applicability domain. Gene mutation toxicity study as predicted by Danish QSAR forCinnamyl butyrate is negative and hence the chemical is predicted to not classify as a gene mutant in vitro.
The ability of cinnamyl butyrate to induce chromosomal aberration was predicted using Chinese hamster lung (CHL) cells using Danish QSAR database (2017). The end point for chromosome aberrations has been modeled in the Danish QSAR using the three software systems Leadscope, CASE Ultra and SciQSAR. Based on predictions from these three systems, a fourth and overall battery prediction is made. The battery prediction is made using the so called Battery algorithm. With the battery approach it is in many cases possible to reduce “noise” from the individual model estimates and thereby improve accuracy and/or broaden the applicability domain. Cinnamyl butyrate does notinduce chromosome aberrations in Chinese hamster lung (CHL) cells and hence is predicted to not classify as a gene mutant in vitro.
The predicted data for the target chemical is further supported by the data from read across chemicals.
In a study for 91% structurally similar read across chemical by Ishidate et al (Food and Chemical toxiciology, 1984), Gene mutation toxicity study was performed to determine the mutagenic nature of ethyl cinnamate (RA CAS no 103 -36 -6; IUPAC name: ethyl (2E)-3-phenylprop-2-enoate). The study was performed using S. typhimurium strains TA92, TA1535, TA100, TA1537, TA94 and TA98 with and without S9 metabolic activation system. The test was performed as per the preincubation assay at six different concentrations with 5.0 mg/plate being the maximum concentration. The chemical was dissolved in DMSO. Preincubation was performed for 20 mins and the exposure duration was for 48 hrs. The result was considered positive if the number of colonies found was twice the number in the control (exposed to the appropriate solvent or untreated). Ethyl cinnamate did not induce a doubling of revertant colonies over the control using S. typhimurium strains TA92, TA1535, TA100, TA1537, TA94 and TA98 in the presence and absence of S9 metabolic activation system and hence the chemical is not likely to classify as a gene mutant in vitro.
In a study for another 91% structurally similar read across chemical by Wild et al (Food and Chemical Toxicology, 1983), Allyl cinnamate (RA CAS no 1866 -31 -5; IUPAC name: prop-2-en-1-yl (2E)-3-phenylprop-2-enoate) artificial flavouring substance in food products was studied for mutagenic properties by the use of the Salmonella/mammalian microsome test (Ames test). The test was performed by plate incorporation method at 5 different dosesupto 3600 µg/plate using Salmonella typhimurium TA98, TA100, TA1535, TA1537, TA1538 with and without S9 metabolic activation system and the plates were incubated for 48 hrs. Concurrent positive control chemicals were incorporated in the study. A reproducible, dose-related and at least two-fold elevation of the spontaneous revertant frequency. Agents producing reproducible, dose-related and significant (P≤0.01) but less than two-fold elevations were classified as marginally mutagenic under the experimental conditions. Allyl cinnamate did not cause a reproducible, dose-related and at least two-fold elevation of the spontaneous revertant frequency and hence the chemical is not mutagenic in the Salmonella/microsome AMES test performed using Salmonella typhimurium TA98, TA100, TA1535, TA1537, TA1538 in the presence and absence of S9 metabolic activation system.
Based on the data available for the target chemical and it read across, Cinnamyl butyrate does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant as per the criteria mentioned in CLP regulation.
Justification for classification or non-classification
Based on the data available for the target chemical and it read across, Cinnamyl butyrate (CAS no 103 -61 -7) does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant as per the criteria mentioned in CLP regulation.
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