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EC number: 219-307-8 | CAS number: 2408-20-0
- 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
Skin Irritation:
The dermal irritation potential of Allyl propionate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Allyl propionate was estimated to be irritating to the skin of New Zealand White rabbits.
Based on the estimated results, Allyl propionate can be considered to be irritating to skin and can be classified under the category “Category 2” as per CLP regulation.
Eye Irritation:
The ocular irritation potential of Allyl propionate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Allyl propionate was estimated to be irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, Allyl propionate can be considered to be irritating to eyes and can be classified under the category “Category 2” as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- 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 v3.3 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material: 2-Propenyl Propanoate
- Common Name: Allyl propionate
- Molecular formula: C6H10O2
- Molecular weight: 114.143 g/mol
- Substance type: Organic
- Smiles: CCC(=O)OCC=C
-Physical State: Liquid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- occlusive
- Preparation of test site:
- clipped
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 0.5ml
- Duration of treatment / exposure:
- 4 hours
- Observation period:
- 1,24,48 and 72 hours
- Number of animals:
- 3
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- other: 1,24,48 and 72 hours
- Reversibility:
- not specified
- Remarks on result:
- positive indication of irritation
- Irritant / corrosive response data:
- Irritation was observed
- Interpretation of results:
- Category 2 (irritant) based on GHS criteria
- Conclusions:
- Allyl propionate was estimated to be irritating to the skin of New Zealand White rabbits.
- Executive summary:
The dermal irritation potential of Allyl propionate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Allyl propionate was estimated to be irritating to the skin of New Zealand White rabbits.
Based on the estimated results, Allyl propionate can be considered to be irritating to skin and can be classified under the category “Category 2” as per CLP regulation.
Reference
Estimation
method: Takes mode 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 (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and "q" )
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and (
not "aa")
)
)
and ("ab"
and (
not "ac")
)
)
and "ad" )
and "ae" )
and "af" )
and "ag" )
and "ah" )
and ("ai"
and (
not "aj")
)
)
and ("ak"
and (
not "al")
)
)
and ("am"
and "an" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
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
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> SN2 reaction at
sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Esters AND Vinyl/Allyl Esters by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group C Surface Tension > 62 mN/m
by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg 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 log Kow > 9 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 Molecular Weight > 540 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 Melting Point > 120 C OR Group
CNS Melting Point > 50 C by Skin irritation/corrosion Exclusion rules by
BfR
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Phenols by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Quaternary organic ammonium
compounds by Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Ethylenglycolethers by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Acid anhydrides OR Aldehydes OR
Aliphatic alpha-halogen-esters by Skin irritation/corrosion Inclusion
rules by BfR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens OR
Metalloids OR Metals by Groups of elements
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 16
- Oxygen O by Chemical elements
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N OR Group
15 - Phosphorus P OR Group 16 - Sulfur S by Chemical elements
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Alkene AND Allyl AND Carboxylic
acid ester by Organic Functional groups
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Aryl by Organic Functional groups
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Alkene AND Allyl AND Carboxylic
acid ester by Organic Functional groups
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Acetoxy by Organic Functional
groups
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Alkene AND Allyl AND Carboxylic
acid ester by Organic Functional groups
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Alcohol by Organic Functional
groups
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Alkene AND Allyl AND Carboxylic
acid ester by Organic Functional groups
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as Alkane branched with quaternary
carbon by Organic Functional groups
Domain
logical expression index: "ad"
Similarity
boundary:Target:
CCC(=O)OCC=C
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "ae"
Similarity
boundary:Target:
CCC(=O)OCC=C
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "af"
Similarity
boundary:Target:
CCC(=O)OCC=C
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "ag"
Similarity
boundary:Target:
CCC(=O)OCC=C
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "ah"
Similarity
boundary:Target:
CCC(=O)OCC=C
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "ai"
Referential
boundary: The
target chemical should be classified as Allyl esters (Hepatotoxicity)
Rank A by Repeated dose (HESS)
Domain
logical expression index: "aj"
Referential
boundary: The
target chemical should be classified as Valproic acid (Hepatotoxicity)
Alert by Repeated dose (HESS)
Domain
logical expression index: "ak"
Referential
boundary: The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "al"
Referential
boundary: The
target chemical should be classified as Michael Addition >> Polarised
alkenes >> Methacrylates by Respiratory sensitisation
Domain
logical expression index: "am"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.44
Domain
logical expression index: "an"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.26
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vivo
- 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 v3.3 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material: 2-Propenyl Propanoate
- Common Name: Allyl propionate
- Molecular formula: C6H10O2
- Molecular weight: 114.143 g/mol
- Substance type: Organic
- Smiles: CCC(=O)OCC=C
-Physical State: Liquid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 0.1ml
- Duration of treatment / exposure:
- single exposure
- Observation period (in vivo):
- 1,24,48 and 72 hours
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 6
- Details on study design:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- positive indication of irritation
- Irritant / corrosive response data:
- Irritation was observed
- Interpretation of results:
- Category 2 (irritating to eyes) based on GHS criteria
- Conclusions:
- Allyl propionate was estimated to be irritating to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of Allyl propionate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Allyl propionate was estimated to be irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, Allyl propionate can be considered to be irritating to eyes and can be classified under the category “Category 2” as per CLP regulation.
Reference
Estimation
method: Takes mode 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 "m" )
and "n" )
and "o" )
and ("p"
and "q" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
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
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> SN2 reaction at
sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Esters AND Vinyl/Allyl Esters by
Aquatic toxicity classification by ECOSAR
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 >> 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 Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide Side Chain OR Radical OR Radical >> Generation of reactive
oxygen species OR Radical >> Generation of reactive oxygen species >>
Thiols 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) >> 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) >> Single-Ring Substituted
Primary Aromatic Amines OR SN1 OR SN1 >> Carbenium ion formation OR SN1
>> Carbenium ion formation >> Alpha-Haloethers 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 >> 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 >> Nitroarenes with Other Active Groups OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids 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,
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 >> Direct acting
epoxides formed after metabolic activation OR SN2 >> Direct acting
epoxides formed after metabolic activation >> Quinoline 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 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 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 No alert found by DNA binding by
OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation 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 of
Heterocyclic Ring Systems OR Michael addition >> P450 Mediated
Activation of Heterocyclic Ring Systems >> Thiophenes-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 >> Arenes OR Michael addition >>
Polarised Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR 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 >> Primary
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary
(unsaturated) heterocyclic amine OR SN2 OR SN2 >> P450 Mediated
Epoxidation OR SN2 >> P450 Mediated Epoxidation >> Thiophenes-SN2 by DNA
binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
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, without OH or NH2 group OR 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 Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "l"
Similarity
boundary:Target:
CCC(=O)OCC=C
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Similarity
boundary:Target:
CCC(=O)OCC=C
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Similarity
boundary:Target:
CCC(=O)OCC=C
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Similarity
boundary:Target:
CCC(=O)OCC=C
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.379
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.84
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
In different studies, Allyl propionatehas been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo and in vitro experiments along with predicted data for target chemical and its structurally similar read across substances, Allyl butyrate [CAS: 2051-78-7] and Butyl acrylate [CAS: 141-32-2]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated forallyl propionate.It was estimated thatallyl propionatewas irritating to skin of New Zealand White rabbits.
This result is supported by the experimental study summarized in Food and Cosmetics Toxicology, Volume 15, Issue 6, December 1977, Pages 613-614; for thestructurally similar read across substance, Allyl butyrate [CAS: 2051-78-7]. Undiluted allyl butyrate was applied under occlusion to the intact and abraded skin in rabbits and observed for 24 hours. Allyl butyrate was moderately irritating to rabbit skin after 24 hours of exposure.
These results are further supported by the experimental study summarized in TOXICOLOGY AND APPLIED PHARMACOLOGY, 28,313-319 (1974); for the structurally similar read across substance, Butyl acrylate [CAS: 141-32-2]. Primary skin irritation on rabbits was recorded in a 10-grade ordinal series and was based upon the severest reaction that develops on the clipped abdominal skin of each of five albino rabbits within 24 hours of the uncovered application of 0.01 ml of undiluted sample or of solutions in water, propylene glycol, or acetone. Grade 1 indicates no irritation and Grade 2 the least visible capillary injection from the undiluted chemical. Grade 6 indicates necrosis when undiluted and Grade 10 indicates necrosis from a 0.01% solution. Primary Irritation score after 24 hours for butyl acrylate was Grade 3.
Based on this grade, butyl acrylate can be considered slightly irritating to rabbit skin.
Based on the available data for the target as well as it read across substances;and applying the weight of evidence approach, it can be concluded thatallyl propionate was irritating to skin.Comparing the above annotations with the criteria of CLP regulation,allyl propionate can be classified under the category “Category 2”.
Eye Irritation:
In different studies, allyl propionate has been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo and in vitro experiments along with predicted data for the structurally similar read across substances, Vinyl propanoate [CAS: 105-38-4] and Allyl methacrylate [CAS: 96-05-9]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for allyl propionate. It was estimated thatallyl propionate was irritating to eyes of New Zealand White rabbits.
This result is supported by the experimental study summarized in American Industrial Hygiene Association Journal, 1962, 23:2, 95-107; for thestructurally similar read across substance, Vinyl propanoate [CAS: 105-38-4]. Eye injury in rabbits is recorded in a 10- grade ordinal series and is based upon the degree of corneal necrosis that results from instillation of various volumes and concentrations of chemical.Grade 1 indicates at most a very small area of necrosis resulting from 0.5 ml of undiluted chemical in the eye. Grade 5 indicates a so-called severe burn from 0.005 ml, and Grade 10 indicates a severe burn from 0.5 ml of a 1% solution in water or propylene glycol. Primary Irritation score after 24 hours for vinyl propanoate was Grade 2.
In the acute eye irritation study conducted in albino rabbits, vinyl propanoate was considered to be slightly irritating to rabbit eyes.
These results are also supported by the experimental study summarized in American Industrial Hygiene Association Journal, Volume 30, 1969 - Issue 5, Pages 470-476; for the structurally similar read across substance, Allyl Methacrylate [CAS: 96-05-9].Eye injury in rabbits is recorded in a 10- grade ordinal series and is based upon the degree of corneal necrosis that results from instillation of various volumes and concentrations of chemical. Grade 1 indicates at most a very small area of necrosis resulting from 0.5 ml of undiluted chemical in the eye. Grade 5 indicates a so-called severe burn from 0.005 ml, and Grade 10 indicates a severe burn from 0.5 ml of a 1% solution in water or propylene glycol.
Primary Irritation score after 24 hours for allyl methacrylate was Grade 2. In the acute eye irritation study conducted in albino rabbits, allyl methacrylate was considered to be slightly irritating to rabbit eyes.
Based on the available data for the target as well as it read across substances;and applying the weight of evidence approach, it can be concluded thatallyl propionate was irritating to eyes.Comparing the above annotations with the criteria of CLP regulation,allyl propionate can be classified under the category “Category 2”.
Justification for classification or non-classification
Based on the available information, Allyl propionate is likely to cause irritation to eyes and skin.
Hence,Allyl propionate can be classified under the category “Category 2” as per CLP regulation.
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