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EC number: 204-559-3 | CAS number: 122-63-4
- 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
Acute Toxicity: inhalation
Administrative data
- Endpoint:
- acute toxicity: inhalation
- 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 3.2 and the supporting QMRF report has been attached
Data source
Reference
- Reference Type:
- other: Prediction report
- Title:
- [R]: 105 mg/L air; Estimation for LC50 for CAS 122-63-4
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 014
- Bibliographic source:
- QSAR toolbox version 3.2
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: estimated
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.2.
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
Test material
- Reference substance name:
- Benzyl propionate
- EC Number:
- 204-559-3
- EC Name:
- Benzyl propionate
- Cas Number:
- 122-63-4
- Molecular formula:
- C10H12O2
- IUPAC Name:
- benzyl propanoate
- Details on test material:
- SMILES:CCC(=O)OCc1ccccc1
Constituent 1
- Specific details on test material used for the study:
- - Name of test material (as cited in study report):Benzyl propionate
- Molecular formula :C10H12O2
- Molecular weight :164.20 g/mol
- Substance type:Organic
- Physical state:Colourless Liquid
Test animals
- Species:
- rat
- Strain:
- other: Sprague-Dawley;Spartan;Crj: CD(SD)
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- not specified
Administration / exposure
- Route of administration:
- inhalation
- Type of inhalation exposure:
- nose only
- Vehicle:
- not specified
- Remark on MMAD/GSD:
- not specified
- Details on inhalation exposure:
- not specified
- Analytical verification of test atmosphere concentrations:
- not specified
- Duration of exposure:
- 4 h
- Remarks on duration:
- not specified
- Concentrations:
- 105.18 mg/L
- No. of animals per sex per dose:
- not specified
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
Results and discussion
- Preliminary study:
- not specified
Effect levels
- Sex:
- male/female
- Dose descriptor:
- LC50
- Effect level:
- 105.18 mg/L air
- Based on:
- test mat.
- Exp. duration:
- 4 h
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Body weight:
- not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
Any other information on results incl. tables
The
prediction was based on dataset comprised from the following
descriptors: LC50
Estimation method: Takes average value from the 5 nearest neighbours
(((("a"
and (
not "b")
)
or ("c"
and (
not "d")
)
or ("e"
and (
not "f")
)
)
and "g" )
and ("h"
and "i" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Michael addition AND Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals AND Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Arenes by DNA binding by OECD
Domain
logical expression index: "b"
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
>> Isocyanates and Isothiocyanates >> Isothiocyanates OR Acylation >>
P450 Mediated Activation to Acyl Halides OR Acylation >> P450 Mediated
Activation to Acyl Halides >> 1,1-Dihaloalkanes OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >>
Benzylamines-Acylation OR Acylation >> P450 Mediated Activation to
Isocyanates or Isothiocyanates >> Formamides OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates >> Sulfonylureas
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
of Heterocyclic Ring Systems >> Thiophenes-Michael addition OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> 5-alkoxyindoles 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 >> Hydroquinones OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >>
Methylenedioxyphenyl 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 aldehydes
OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha,
beta- unsaturated amides OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated ketones OR Michael addition >> Quinones and Quinone-type
Chemicals OR Michael addition >> Quinones and Quinone-type Chemicals >>
Quinones OR No alert found OR Schiff base formers OR Schiff base formers
>> Chemicals Activated by P450 to Glyoxal OR Schiff base formers >>
Chemicals Activated by P450 to Glyoxal >> Ethanolamines (including
morpholine) 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 >> Aliphatic N-Nitro OR
SN1 >> Carbenium Ion Formation >> Allyl benzenes OR SN1 >> Carbenium Ion
Formation >> Alpha halo ethers (including alpha halo thioethers) OR SN1
>> Carbenium Ion Formation >> Diazoalkanes OR SN1 >> Carbenium Ion
Formation >> Hydrazine OR SN1 >> Carbenium Ion Formation >> N-Nitroso
(alkylation) 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 (unsaturated) heterocyclic amine OR SN1 >>
Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Secondary (unsaturated) heterocyclic amine OR SN1 >>
Nitrenium Ion formation >> Secondary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Tertiary (unsaturated) heterocyclic amine OR SN1 >>
Nitrenium Ion formation >> Tertiary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Unsaturated heterocyclic azo OR SN1 >> Nitrenium Ion
formation >> Unsaturated heterocyclic ester hydroxylamine OR SN1 >>
Nitrenium Ion formation >> Unsaturated heterocyclic N-hydroxylamines OR
SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic nitro OR SN2
OR SN2 >> Direct Acting Epoxides and related OR SN2 >> Direct Acting
Epoxides and related >> Aziridines OR SN2 >> Direct Acting Epoxides and
related >> Epoxides OR SN2 >> Episulfonium Ion Formation OR SN2 >>
Episulfonium Ion Formation >> 1,2-Dihaloalkanes OR SN2 >> Episulfonium
Ion Formation >> Mustards OR SN2 >> Epoxidation of Aliphatic Alkenes OR
SN2 >> Epoxidation of Aliphatic Alkenes >> Phenoxy polarised alkenes OR
SN2 >> Nitrosation-SN2 OR SN2 >> Nitrosation-SN2 >> Nitroso-SN2 OR SN2
>> P450 Mediated Epoxidation OR SN2 >> P450 Mediated Epoxidation >>
Thiophenes-SN2 OR SN2 >> Ring opening SN2 Reaction OR SN2 >> Ring
opening SN2 Reaction >> Lactones OR SN2 >> SN2 at an sp3 Carbon atom OR
SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides OR SN2 >> SN2 at
an sp3 Carbon atom >> Alkyl carbamates OR SN2 >> SN2 at an sp3 Carbon
atom >> Phosphonic esters OR SN2 >> SN2 at an sp3 Carbon atom >>
Sulfonates by DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "d"
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 Weak binder, NH2 group OR Weak
binder, OH group OR Very strong binder, OH group by Estrogen Receptor
Binding
Domain
logical expression index: "e"
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: "f"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates OR Acylation >> Direct Acylation
Involving a Leaving group >> Acyl halides (including benzyl and
carbamoyl deriv.) OR Acylation >> Direct Acylation Involving a Leaving
group >> Anhydrides OR Acylation >> Direct Acylation Involving a Leaving
group >> Azlactone OR Acylation >> Isocyanates and Related Chemicals OR
Acylation >> Isocyanates and Related Chemicals >> Isocyanates OR
Acylation >> Isocyanates and Related Chemicals >> Isothiocyanates OR
Acylation >> Isocyanates and Related Chemicals >> Thiocyanates-Acylation
OR Acylation >> Ring Opening Acylation OR Acylation >> Ring Opening
Acylation >> alpha-Lactams OR Acylation >> Ring Opening Acylation >>
beta-Lactones-Acylation OR Michael addition OR Michael addition >> Acid
imides OR Michael addition >> Acid imides >> Acid imides-MA OR Michael
addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes
>> Polarised alkene - aldehydes OR Michael addition >> Polarised Alkenes
>> Polarised alkene - amides OR Michael addition >> Polarised Alkenes >>
Polarised alkene - cyano OR Michael addition >> Polarised Alkenes >>
Polarised alkene - esters OR Michael addition >> Polarised Alkenes >>
Polarised alkene - ketones OR Michael addition >> Polarised Alkenes >>
Polarised alkene - nitro OR Michael addition >> Polarised Alkynes OR
Michael addition >> Polarised Alkynes >> Polarised alkyne - ester OR
Michael addition >> Quinones and Quinone-type Chemicals OR Michael
addition >> Quinones and Quinone-type Chemicals >> Benzoquinones OR
Michael addition >> Quinones and Quinone-type Chemicals >> Pyranones
(and related nitrogen chemicals) OR Michael addition >> Quinones and
Quinone-type Chemicals >> Quinone-diimine OR Michael addition >>
Quinones and Quinone-type Chemicals >> Quinone-imine OR Michael addition
>> Quinones and Quinone-type Chemicals >> Quinone-methides OR No alert
found OR Schiff Base Formers OR Schiff Base Formers >> Direct Acting
Schiff Base Formers OR Schiff Base Formers >> Direct Acting Schiff Base
Formers >> 1-2-Dicarbonyls OR Schiff Base Formers >> Direct Acting
Schiff Base Formers >> 1-3-Dicarbonyls OR Schiff Base Formers >> Direct
Acting Schiff Base Formers >> Di-substituted alpha, beta-unsaturated
aldehydes OR Schiff Base Formers >> Direct Acting Schiff Base Formers >>
Mono-carbonyls OR SN2 >> Episulfonium Ion Formation OR SN2 >>
Episulfonium Ion Formation >> 1,2-Dihaloalkane OR SN2 >> Episulfonium
Ion Formation >> Mustards OR SN2 >> Epoxides and Related Chemicals OR
SN2 >> Epoxides and Related Chemicals >> Epoxides OR SN2 >> Ring Opening
SN2 Reaction OR SN2 >> Ring Opening SN2 Reaction >> beta-Lactones-SN2 OR
SN2 >> SN2 reaction at a nitrogen atom OR SN2 >> SN2 reaction at a
nitrogen atom >> N-Acetoxy-N-acetyl-phenyl OR SN2 >> SN2 reaction at a
nitrogen atom >> Nitrosoureas (nitrogen) OR SN2 >> SN2 reaction at a sp2
carbon atom OR SN2 >> SN2 reaction at a sp2 carbon atom >> Polarised
alkenes with a halogen leaving group OR SN2 >> SN2 reaction at a sp2
carbon atom >> Polarised alkenes with a phosphate leaving group OR SN2
>> SN2 reaction at a sp2 carbon atom >> Polarised alkenes with a
tiophosphate leaving group OR SN2 >> SN2 reaction at a sulphur atom OR
SN2 >> SN2 reaction at a sulphur atom >> Disulfides OR SN2 >> SN2
reaction at a sulphur atom >> Thiocyanates-SN2 OR SN2 >> SN2 reaction at
a sulphur atom >> Thiols OR SN2 >> SN2 reaction at sp3 carbon atom >>
Alkyl diazo OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl halides
OR SN2 >> SN2 reaction at sp3 carbon atom >> alpha-Halo ethers OR SN2 >>
SN2 reaction at sp3 carbon atom >> alpha-Haloalkenes (and related cyano,
sulfate and sulfonate subs. chem.) OR SN2 >> SN2 reaction at sp3 carbon
atom >> alpha-Haloalkynes (and related cyano, sulfate, sulphpnate subs.
chem.) OR SN2 >> SN2 reaction at sp3 carbon atom >> alpha-Halobenzyls
(and related cyano, sulfate and sulphonate subs. chem.) OR SN2 >> SN2
reaction at sp3 carbon atom >> alpha-Halocarbonyls OR SN2 >> SN2
reaction at sp3 carbon atom >> beta-Halo ethers OR SN2 >> SN2 reaction
at sp3 carbon atom >> Nitrosoureas (carbon) OR SN2 >> SN2 reaction at
sp3 carbon atom >> Phosphates OR SN2 >> SN2 reaction at sp3 carbon atom
>> Phosphonates OR SN2 >> SN2 reaction at sp3 carbon atom >> Sulfonates
OR SN2 >> SN2 reaction at sp3 carbon atom >> Thiophosphates OR SNAr OR
SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic
aromatic substitution >> Activated halo-benzenes OR SNAr >> Nucleophilic
aromatic substitution >> Activated halo-pyridines OR SNAr >>
Nucleophilic aromatic substitution >> Halo-pyrimidines OR SNAr >>
Nucleophilic aromatic substitution >> Halo-triazines by Protein binding
by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis
Domain
logical expression index: "h"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.04
Domain
logical expression index: "i"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.79
Applicant's summary and conclusion
- Interpretation of results:
- other: Not classified
- Conclusions:
- LC50 was estimated to be 105.18 mg/L air, when Sprague-Dawley;Spartan;Crj: CD(SD) rats were exposed with Benzyl propionate (122-63-4) via inhalation route by nose only exposure for 4 h.
- Executive summary:
In a prediction done by SSS (2014) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute inhalation toxicity was estimated for Benzyl propionate (122-63-4). The LC50 was estimated to be 105.18 mg/L air, when Sprague-Dawley;Spartan;Crj: CD(SD) rats were exposed with Benzyl propionate (122-63-4) via inhalation route by nose only exposure for 4 h.
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