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Registration Dossier
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EC number: 231-246-9 | CAS number: 7460-74-4
- 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

Endpoint summary
Administrative data
Description of key information
Acute Oral Toxicity:
The LD50 was estimated to be 8899 mg/kg bw, when five male and five female Wistar rats were orally exposed with 2-phenylethyl pentanoate (7460-74-4) via gavage.
Acute Dermal Toxicity:
The LD50 was estimated to be 6654 mg/kg bw, when 5 male and 5 female Wistar outbred rats (Crl:Wl(WU)BR) were exposed occlusively with 2-phenylethyl pentanoate (746-74-4) 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:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from Danish QSAR
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction is done by using Danish QSAR database
- GLP compliance:
- not specified
- Test type:
- other: Not specified
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of the test material: 2-phenylethyl pentanoate
- IUPAC name: 2-phenylethyl pentanoate
- Molecular formula: C13H18O2
- Molecular weight: 206.283 g/mol
- Smiles notation: O=C(OCCc1ccccc1)CCCC
- InChl: 1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
- Substance type: Organic - Species:
- mouse
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: unspecified
- Vehicle:
- not specified
- Details on oral exposure:
- No data available
- Doses:
- 3300 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:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 3 300 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% Mortality was Observed
- Mortality:
- No data available
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- Based on the QSAR prediction done using the Danish (Q)SAR Database, the LD50 was estimated to be 3300 mg/kg bw on mouse for test substance 2-phenylethyl pentanoate (7460-74-4) orally.
- Executive summary:
Based on the QSAR prediction done using the Danish (Q)SAR Database, the LD50 was estimated to be 3300 mg/kg bw on mouse for 2-phenylethyl pentanoate (7460-74-4) having Reliability Index: 0.64 (moderate prediction quality)
Reference
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 8 899 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.4. (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 3.4 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 v3.4,2017
- GLP compliance:
- not specified
- Test type:
- other: Estimated data
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of the test material: 2-phenylethyl pentanoate
- IUPAC name: 2-phenylethyl pentanoate
- Molecular formula: C13H18O2
- Molecular weight: 206.283 g/mol
- Smiles notation: O=C(OCCc1ccccc1)CCCC
- InChl: 1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
- Substance type: Organic - Species:
- rat
- Strain:
- other: Wistar outbred rats (Crl:Wl(WU)BR)
- 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:
- 6654 mg/kg bw
- No. of animals per sex per dose:
- Total : 10 animals
6654 mg/kg bw : 5 males and 5 females - 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:
- 6 654 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% Mortality was observed
- Mortality:
- No data available
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- The LD50 was estimated to be 6654 mg/kg bw, when 5 male and 5 female Wistar outbred rats (Crl:Wl(WU)BR) were exposed occlusively with 2-phenylethyl pentanoate (7460-74-4) 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 2-phenylethyl pentanoate (7460-74-4).The LD50 was estimated to be 6544 mg/kg bw. When 5 male and 5 female Wistar outbred rats (Crl:Wl(WU)BR) were exposed occlusively with 2-phenylethyl pentanoate (7460-74-4)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 7 nearest neighbours
Domain logical expression:Result: In Domain
((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and (("g"
or "h" or "i" or "j" )
and ("k"
and (
not "l")
)
)
and (("m"
or "n" or "o" or "p" )
and ("q"
and (
not "r")
)
)
and (("s"
or "t" or "u" or "v" )
and ("w"
and (
not "x")
)
)
)
and "y" )
and ("z"
and "aa" )
)
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 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: "c"
Referential
boundary: The
target chemical should be classified as Esters by Acute aquatic toxicity
MOA by OASIS
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid ester
by Organic Functional groups
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acetal OR Acetoxy OR Acid
anhydride OR Acridine OR Acrylamide OR Acrylate OR Acyl halide OR Acylal
OR Acyloin OR Alcohol OR Aldehyde OR Aldimine OR Aldoxime derivatives OR
Aliphatic Amine, primary OR Aliphatic Amine, secondary OR Aliphatic
Amine, tertiary OR Aliphatic hydroperoxide OR Alkane branched with
quaternary carbon OR Alkane, branched with tertiary carbon OR Alkene OR
Alkenyl halide OR Alkoxy OR AlkoxySilane OR Alkyl arenes OR Alkyl halide
OR Alkyne OR Alkynyl halide OR Allene OR Allyl OR Alpha amino acid OR
Alpha,beta unsaturated aldehyde OR Amidine OR Aminoaniline, meta OR
Aminoaniline, para OR Aminotetrazole OR Ammonium salt OR Aniline OR
Anthracene OR Anthracenone/ Antracendione OR Aralkyl hydroperoxyde OR
Aralkyl peroxides alkyl OR Aromatic amine OR Aromatic heterocyclic
halide OR Aromatic perhalogencarbons OR Arsenic, organo OR Arsonic acid
OR Aryl halide OR Azetidine OR Azide OR Aziridine OR Azo OR Azomethine
OR Azoxy OR Barbituric acid/ Thiobarbituric acid OR Benzamide OR
Benzimidazole OR Benzodioxole OR Benzofurane OR Benzomorpholine OR
Benzopyran OR Benzothiazole/ Benzoisothiazole OR Benzothiophene/
Benzoisothiophene OR Benzotriazinone OR Benzotriazole OR Benzoxathiole
S-oxide OR Benzoxazine OR Benzoxazole/ Benzisoxazole OR Benzoxazolone OR
Benzthiazolinone/ Benzoisothiazolinone OR Benzyl OR Bicycloheptane OR
Biphenyl OR Bis(alkylthio)alkan/benzen OR Boron, organo OR Bridged-ring
carbocycles OR Bridged-ring heterocycles OR Carbamate OR Carbazole OR
Carbenium, salt OR Carbocyclic spiro rings OR Carbohydrate/
Monosaccharide OR Carboline OR Carbonate OR Carboxylic acid OR Chromene
OR Cinnoline OR Conjugated system OR Coumaran OR Cyanamide OR
Cyanohydrin OR Cyclo conjugated system OR Cycloalkane OR Cycloalkene OR
Cycloketone OR Dialdehydes OR Dianilines OR Diaralkyl peroxides OR Diazo
OR Dibenzazepine OR Dihydro triazinedione OR Dihydrobenzodiazepinone OR
Dihydrobenzopyranone OR Dihydrobenzothiophene OR Dihydrobenzoxazine OR
Dihydrochromene/ Dihydrobenzopyran OR Dihydrofuran OR
Dihydrofurobenzofuran OR Dihydroindolone OR Dihydropurinedione OR
Dihydropyran OR Dihydropyridone OR Dihydroquinazolinone OR
Dihydroquinoline/ Dihydroisoquinoline OR Dihydrothiadiazine OR
Dihydrotriazolone OR Dihydroxyl group OR Diketone OR Dioxane OR
Dioxolane OR Disiloxane OR Disulfide OR Dithiocarboxylic acid ester OR
Dithiol OR Endoperoxide OR Enol OR Epoxide OR Ether OR Ether, cyclic OR
Fluorene OR Formylamino OR Furane OR Furanone/ Furanondione OR Fused
carbocyclic aromatic OR Fused heterocyclic aromatic OR Fused ring
triazol pyrimidine OR Fused saturated carbocycles OR Fused saturated
heterocycles OR Fused unsaturated carbocycles OR Fused unsaturated
heterocycles OR Glycerol and derivatives OR Guanidine OR Haloacetamide
OR Hemiacetal OR Hemiketal OR Heterocyclic Phenol OR Heterocyclic spiro
rings OR Hexahydrodiazepine OR Hydantoin OR Hydrazide OR Hydrazine OR
Hydrazo OR Hydrazone OR Hydrouracil OR Hydroxamic acid OR Imidazole OR
Imidazolidine OR Imidazoline OR Imidazopyridine OR Imide OR Imido esters
OR Imidothioesters OR Iminolactams OR Indandione OR Indazole OR Inden OR
Indoldione OR Indole/ Isoindole OR Indoline OR Isobenzofuran OR
Isobenzofurandione OR Isocyanate OR Isopropyl OR Isothiocyanate OR Ketal
OR Ketimine OR Ketone OR Ketoxime derivatives OR Lactams OR Lactone OR
Maleate/ Fumarate OR Maleimide OR Malononitrile OR Melamine OR
Mercaptopurine OR Methacrylate OR Morpholine OR Naphtalene OR
Naphthoquinone OR Naphthyridinone OR N-Haloamine OR N-Hydroxylamine
derivatives OR Nitrate ester OR Nitrile OR Nitro aliphatic OR Nitro
aliphatic congugated OR Nitrobenzene OR Nitroso OR N-Nitro OR N-Nitroso
OR No functional group found OR N-Oxide OR O-Alkyl hydroxylamine OR
Organic amide and thioamide OR Oxadiazole OR Oxathiolane OR Oxazole/
Izoxazole OR Oxazolidine derivatives OR Oxetane OR Oxocarboxylic acid OR
Oxolane OR Oxopyridine OR Oxothiazolidine OR Perflourocarbons
derivatives OR Perhalogenated carbons derivatives OR Phenanthrene OR
Phenazine OR Phenol OR Phenothiazine OR Phenoxazine OR Phosphate ester
OR Phosphinate ester OR Phosphine oxide OR Phosphine primary OR
Phosphinic acid OR Phosphite ester OR Phosphonate ester OR Phosphonic
acid OR Phosphonic/ Phosphinic acid (thio)amide OR Phosphonium, salt OR
Phosphor (di)(three)amide OR Phosphor (mono)(thio)amide OR Phosphoryl
halide OR Phthalazine OR Piperazine OR Piperazinedione OR Piperidine OR
Piperidone/ Piperidindione OR Precursors quinoid compounds OR Pteridine
OR Pteridineone/ Pteridinedione OR Purine derivatives OR Pyran OR
Pyrazine OR Pyrazole OR Pyrazolidine OR Pyrazolidinedione/Pyrazolidone
OR Pyrazolone OR Pyrazolopyrimidin OR Pyridazine OR Pyridazinone OR
Pyridine/ Pyridinium ion OR Pyridoindole OR Pyridone OR Pyrimidine OR
Pyrimidine derivatives OR Pyrimidinedione/amino OR Pyrrole OR
Pyrrolidine OR Pyrrolidone OR Pyrroline OR Pyrrolizidine OR
Pyrrolopyridine OR Quinazoline OR Quinazolinone OR Quinoid compounds OR
Quinoline/ Isoquinoline OR Quinolizine OR Quinolone/ Quinolinedione/
Isoquinolinedione OR Quinoxaline OR Rosins OR Sarcosine OR Saturated
heterocyclic amine OR Saturated heterocyclic fragment OR
Selenocarboxilic acid OR Selenoether OR Selenol OR Semicarbazide OR
Silane OR Stannoxane OR Steroids OR Succinimide/ Succinimide, thio OR
Sulfamic acid derivatives OR Sulfate OR Sulfen amide OR Sulfide OR
Sulfinic acid OR Sulfonamide OR Sulfonate ester OR Sulfone OR Sulfonic
acid OR Sulfonium, salt OR Sulfonyl halide OR Sulfonyl urea OR
Sulfonylhydrazide OR Sulfoxide OR Surfactants - Anionic OR Surfactants -
Cationic OR Terpenes OR tert-Butyl OR Tetrahydrofurobenzofuran OR
Tetrahydrooxazine OR Tetrahydrophthalimide OR Tetrahydropyran OR
Tetrahydropyridoindol OR Tetrahydropyrrolizine OR Tetrahydroquinoline/
Tetrahydroisoquinoline OR Tetrahydrothiadiazine, thione OR
Tetrahydrotriazinone/Dioxohexahydrotriazine OR Tetralin OR Tetralone OR
Tetrazole OR Thiaazabicycloheptane, oxo OR Thiadiazole OR Thiazole/
Isothiazole OR Thiazolidine OR Thiazolidinedione/Thiazolidinone thioxo
OR Thiazoline OR Thienopyridine OR Thioacetal OR Thioacrylate OR
Thioalcohol OR Thioamide OR Thiocarbamate OR Thiocarbonate OR
Thiocarboxamide OR Thiocarboxylic acid OR Thiocarboxylic acid ester OR
Thiochroman OR Thiocyanate OR Thioketal OR Thiolactams OR Thiolactone OR
Thionoacrylates OR Thiophene OR Thiophenol OR Thiophenone OR
Thiophosphate OR Thiophosphonate ester OR Thiophosphoramide OR
Thiosemicarbazide OR Thiotetrazole OR Thiourea derivatives OR
Thioxantheneone OR Tin, organo OR Triazene OR Triazine OR Triazinedione
OR Triazineone OR Triazinetrione OR Triazole OR Tricyclodecane OR
Unsaturated heterocyclic amine OR Unsaturated heterocyclic fragment OR
Unsaturated perhalogenated carbons derivatives OR Urea derivatives OR
Xanthate OR Xanthene by Organic Functional groups
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Esters (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "h"
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: "i"
Referential
boundary: The
target chemical should be classified as Esters by Acute aquatic toxicity
MOA by OASIS
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid ester
by Organic Functional groups (nested)
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Acetal OR Acetoxy OR Acid
anhydride OR Acridine OR Acrylamide OR Acrylate OR Acyl halide OR Acylal
OR Acyloin OR Alcohol OR Aldehyde OR Aldimine OR Aldoxime derivatives OR
Aliphatic Amine, primary OR Aliphatic Amine, secondary OR Aliphatic
Amine, tertiary OR Aliphatic hydroperoxide OR Alkane branched with
quaternary carbon OR Alkane, branched with tertiary carbon OR Alkene OR
Alkenyl halide OR Alkoxy OR AlkoxySilane OR Alkyl arenes OR Alkyl halide
OR Alkyne OR Alkynyl halide OR Allene OR Allyl OR Alpha amino acid OR
Alpha,beta unsaturated aldehyde OR Amidine OR Aminoaniline, meta OR
Aminoaniline, para OR Aminotetrazole OR Ammonium salt OR Aniline OR
Anthracene OR Anthracenone/ Antracendione OR Aralkyl hydroperoxyde OR
Aralkyl peroxides alkyl OR Aromatic amine OR Aromatic heterocyclic
halide OR Aromatic perhalogencarbons OR Arsonic acid OR Aryl halide OR
Azetidine OR Azide OR Aziridine OR Azo OR Azomethine OR Azoxy OR
Barbituric acid/ Thiobarbituric acid OR Benzamide OR Benzimidazole OR
Benzodioxole OR Benzofurane OR Benzomorpholine OR Benzopyran OR
Benzothiazole/ Benzoisothiazole OR Benzothiophene/ Benzoisothiophene OR
Benzotriazinone OR Benzotriazole OR Benzoxathiole S-oxide OR Benzoxazine
OR Benzoxazole/ Benzisoxazole OR Benzoxazolone OR Benzthiazolinone/
Benzoisothiazolinone OR Benzyl OR Bicycloheptane OR Biphenyl OR
Bis(alkylthio)alkan/benzen OR Boron, organo OR Bridged-ring carbocycles
OR Bridged-ring heterocycles OR Carbamate OR Carbazole OR Carbenium,
salt OR Carbocyclic spiro rings OR Carbohydrate/ Monosaccharide OR
Carboline OR Carbonate OR Carboxylic acid OR Chromene OR Cinnoline OR
Conjugated system OR Coumaran OR Cyanamide OR Cyanohydrin OR Cyclo
conjugated system OR Cycloalkane OR Cycloalkene OR Cycloketone OR
Dialdehydes OR Dianilines OR Diaralkyl peroxides OR Diazo OR
Dibenzazepine OR Dihydrobenzodiazepinone OR Dihydrobenzopyranone OR
Dihydrobenzothiophene OR Dihydrobenzoxazine OR Dihydrochromene/
Dihydrobenzopyran OR Dihydrofuran OR Dihydrofurobenzofuran OR
Dihydropurinedione OR Dihydropyran OR Dihydropyridone OR
Dihydroquinazolinone OR Dihydroquinoline/ Dihydroisoquinoline OR
Dihydrothiadiazine OR Dihydrotriazolone OR Dihydroxyl group OR Diketone
OR Dioxane OR Dioxolane OR Disiloxane OR Disulfide OR Dithiocarboxylic
acid ester OR Dithiol OR Enol OR Epoxide OR Ether OR Ether, cyclic OR
Fluorene OR Formylamino OR Furane OR Furanone/ Furanondione OR Fused
carbocyclic aromatic OR Fused heterocyclic aromatic OR Fused ring
triazol pyrimidine OR Fused saturated carbocycles OR Fused saturated
heterocycles OR Fused unsaturated carbocycles OR Fused unsaturated
heterocycles OR Glycerol and derivatives OR Guanidine OR Haloacetamide
OR Hemiacetal OR Hemiketal OR Heterocyclic Phenol OR Heterocyclic spiro
rings OR Hexahydrodiazepine OR Hydantoin OR Hydrazide OR Hydrazine OR
Hydrazone OR Hydrouracil OR Hydroxamic acid OR Imidazole OR
Imidazolidine OR Imidazoline OR Imidazopyridine OR Imide OR Imido esters
OR Imidothioesters OR Iminolactams OR Indandione OR Indazole OR Inden OR
Indoldione OR Indole/ Isoindole OR Indoline OR Isobenzofuran OR
Isobenzofurandione OR Isocyanate OR Isopropyl OR Isothiocyanate OR Ketal
OR Ketimine OR Ketone OR Ketoxime derivatives OR Lactams OR Lactone OR
Maleate/ Fumarate OR Maleimide OR Malononitrile OR Melamine OR
Mercaptopurine OR Methacrylate OR Morpholine OR Naphtalene OR
Naphthoquinone OR Naphthyridinone OR N-Haloamine OR N-Hydroxylamine
derivatives OR Nitrate ester OR Nitrile OR Nitro aliphatic OR Nitro
aliphatic congugated OR Nitrobenzene OR Nitroso OR N-Nitro OR N-Nitroso
OR No functional group found OR N-Oxide OR O-Alkyl hydroxylamine OR
Organic amide and thioamide OR Overlapping groups OR Oxadiazole OR
Oxathiolane OR Oxazole/ Izoxazole OR Oxazolidine derivatives OR Oxetane
OR Oxocarboxylic acid OR Oxolane OR Oxopyridine OR Oxothiazolidine OR
Perflourocarbons derivatives OR Perhalogenated carbons derivatives OR
Phenanthrene OR Phenazine OR Phenol OR Phenothiazine OR Phenoxazine OR
Phosphate ester OR Phosphinate ester OR Phosphine oxide OR Phosphine
primary OR Phosphinic acid OR Phosphite ester OR Phosphonate ester OR
Phosphonic acid OR Phosphonic/ Phosphinic acid (thio)amide OR
Phosphonium, salt OR Phosphor (di)(three)amide OR Phosphor
(mono)(thio)amide OR Phosphoryl halide OR Phthalazine OR Piperazine OR
Piperazinedione OR Piperidine OR Piperidone/ Piperidindione OR
Precursors quinoid compounds OR Pteridine OR Pteridineone/
Pteridinedione OR Purine derivatives OR Pyran OR Pyrazine OR Pyrazole OR
Pyrazolidinedione/Pyrazolidone OR Pyrazolone OR Pyrazolopyrimidin OR
Pyridazine OR Pyridazinone OR Pyridine/ Pyridinium ion OR Pyridoindole
OR Pyridone OR Pyrimidine OR Pyrimidine derivatives OR
Pyrimidinedione/amino OR Pyrrole OR Pyrrolidine OR Pyrrolidone OR
Pyrroline OR Pyrrolizidine OR Pyrrolopyridine OR Quinazoline OR
Quinazolinone OR Quinoid compounds OR Quinoline/ Isoquinoline OR
Quinolizine OR Quinolone/ Quinolinedione/ Isoquinolinedione OR
Quinoxaline OR Rosins OR Sarcosine OR Saturated heterocyclic amine OR
Saturated heterocyclic fragment OR Selenocarboxilic acid OR Selenoether
OR Semicarbazide OR Silane OR Stannoxane OR Steroids OR Succinimide/
Succinimide, thio OR Sulfamic acid derivatives OR Sulfate OR Sulfen
amide OR Sulfide OR Sulfinic acid OR Sulfonamide OR Sulfonate ester OR
Sulfone OR Sulfonic acid OR Sulfonium, salt OR Sulfonyl halide OR
Sulfonyl urea OR Sulfonylhydrazide OR Sulfoxide OR Surfactants - Anionic
OR Surfactants - Cationic OR Terpenes OR tert-Butyl OR
Tetrahydrofurobenzofuran OR Tetrahydrophthalimide OR Tetrahydropyran OR
Tetrahydropyridoindol OR Tetrahydropyrrolizine OR Tetrahydroquinoline/
Tetrahydroisoquinoline OR Tetrahydrothiadiazine, thione OR Tetralin OR
Tetralone OR Tetrazole OR Thiaazabicycloheptane, oxo OR Thiadiazole OR
Thiazole/ Isothiazole OR Thiazolidine OR
Thiazolidinedione/Thiazolidinone thioxo OR Thiazoline OR Thienopyridine
OR Thioacetal OR Thioacrylate OR Thioalcohol OR Thiocarbamate OR
Thiocarbonate OR Thiocarboxamide OR Thiocarboxylic acid OR
Thiocarboxylic acid ester OR Thiochroman OR Thiocyanate OR Thioketal OR
Thiolactams OR Thiolactone OR Thionoacrylates OR Thiophene OR Thiophenol
OR Thiophenone OR Thiophosphate OR Thiophosphonate ester OR
Thiophosphoramide OR Thiosemicarbazide OR Thiotetrazole OR Thiourea
derivatives OR Thioxantheneone OR Tin, organo OR Triazene OR Triazine OR
Triazinedione OR Triazineone OR Triazinetrione OR Triazole OR
Tricyclodecane OR Unsaturated heterocyclic amine OR Unsaturated
heterocyclic fragment OR Unsaturated perhalogenated carbons derivatives
OR Urea derivatives OR Xanthate OR Xanthene by Organic Functional groups
(nested)
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Esters (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "n"
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: "o"
Referential
boundary: The
target chemical should be classified as Esters by Acute aquatic toxicity
MOA by OASIS
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon
[C] AND Carbonyl, aliphatic attach [-C(=O)-] AND Ester, aliphatic attach
[-C(=O)O] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic
carbon [=CH- or =C<] by Organic functional groups (US EPA)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as (1-alkoxy-2-aminocarbonyl)
alkylcarboxylate OR >NC(S(=O))C-{O, N, CO} OR >NC(S)C-{O,N,CO} OR
1,1-Diaminoalkene derivative [C=C(N)N] OR 1,2,3-Triazole OR
1,2,5-Oxadiazole N-oxide ring OR 1,2,5-Oxadiazole N-oxide, carbonyl
subst. OR 1,2,5-Oxadiazole ring OR 1,2-Oxaza compounds [N-C-O-] OR
1,3,4-Oxadiazole ring OR 1,3,4-Thiadiazole ring, non fused OR
1,3-Diamino ketone [NCC(=O)CN] OR 1,3-Diamino-N-alkenyl ketone
[NCC(=O)CN] OR 1-Alkyl-(1-imino-1-sulfinylalkyl) sulfide
[CSC(=N-)S(=O)-] OR 1-Sulfinyl-1-thioalkene derivative [C=C(S)S(=O)] OR
2,2-bis-(alkoxy)-1-alkanol [COC(C(OH))OC] OR 2,3,3-Trialkoxy alcohol
derivative [HOCC(-O-)C(-O-)(-O-)] OR 2-Alkoxy-2-propenoic acid deriv.
[C=C(COOH)-O-C] OR 2-Alkylcarbonyl-1,3-diketone deriv.
[CC(=O)C(C(=O)C)C(=O)C] OR 2-Alkylthio acetamide derivative OR
2-Amino-2-thio- subst. alcohol derivative [SC(N)COH] OR
2-Amino-3-hydroxy acylamide deriv. [HOCC(N)C(=O)N] OR 2-Aminoalkyl
acetamide [NCOCN<] OR 2-Carbamoyl aryl acetate [-CO-NH-CCO-O-] OR
2-Carbonylamino acetate derivative [OC(=O)CNC(=O)] OR 2-Carbonyloxy
acetamide deriv. [C(=O)OCC(=O)N-] OR 2-Cyano carbonyl compound
[C(C#N)CO] OR 2-Hydroxyacetamide derivative [NC(=O)CH2-OH] OR
2-Oxyalkyl-1,2-ethanediol deriv. [HOCH2CH(OH)CO] OR
2-Sulfinylalkyl-monothiophosphate [P(=O)SCS(=O)] OR
2-thio-1,3-alkanediol deriv. [HOCC(S)COH] OR
3-Amino-2-hydroxycarboxylate deriv. [NCC(OH)C(O)(O)] OR Acetylenic
Carbon [#C] OR Acetylenic Carbon, acetylenic attach [#C] OR Acid,
aliphatic attach [-COOH] OR Acid, aromatic attach [-COOH] OR Acyclic
carbonyl, two aromatic attach OR Alcohol - Amino acid OR Alcohol,
olefinic attach [-OH] OR Alcohol-acid Carbon [HO-C-COOH] OR Aldehyde,
aliphatic attach [-CHO] OR Aldehyde, aliphatic attach [-N-CHO] OR
Aldehyde, aromatic attach [-CHO] OR Aldehyde, aromatic attach [-N-CHO]
OR Aldehyde, olefinic attach [-N-CHO] OR Aldehyde, sulfur attach
[CHO-S-] OR Aliphatic 1,2,3-triol [-C(COH)(COH)C-OH] OR Aliphatic Carbon
[C] OR Aliphatic Carbon, two phenyl attach [-C-] OR Aliphatic Carbon,
two phenyl attach [-CH2-] OR Aliphatic Nitrogen, one aromatic attach
[-N] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aliphatic
Oxygen, not {v+2} OR Aliphatic Oxygen, two aromatic attach [-O-] OR
Aliphatic Suflur, one aromatic attach [-S-] OR Aliphatic Sulfur, two
aromatic attach OR Aliphatic Sulfur, two nitrogen attach [-S-] OR
Aliphatic susbstutient in 1,2,5-Oxadiazole OR Aliphatic-C=N-Aliphatic
OR Alkenyl sufide [-S=C] OR Alkyl sulfinylalkyl sulfide [CSCS(=O)] OR
Alpha Amino acid OR Alpha,beta-unsaturated carbonyl compound
[C=C(N)C(=O)] OR Alpha-carbonyl azo compound [N=NC(=O)] OR Alpha-cyano
beta-carbonyl comp.[=C-(C#N)-CO-] OR Alpha-cyano-alpha,beta-unsat.
carboxylates OR Alpha-dicarbonyl compound [-C(=O)-] OR Alpha-diether
[C-O-C-O-C] OR Alpha-diketone, aliphatic attach [-CO-CO-] OR
Alpha-diketone, aromatic attach [-CO-CO-] OR Alpha-diketone, olefinic
attach [-CO-CO-] OR Alpha-dithioether [C-S-C-S-C] OR
Alpha-hydrazino-alpha,beta-unsat. carbonyl comp. [-C=C(NN)C(=O)] OR
Alpha-oxoamide [C(C(=O))C(=O)N] OR Alpha-substituted dicarboxylic acid
imide [CC(=O)NC(=O)C(=O)] OR Alpha-sulfinyl carboxylate [C(=O)OCS(=O)-]
OR Amide, aliphatic attach [-C(=O)N] OR Amide, aromatic attach [-C(=O)N]
OR Amidine, aromatic attach [C(-NH)N] OR Amino acid, non-alpha carbon
type OR Amino acid, olefine non-alpha type OR Amino alcohol [-OC(N)COH]
OR Amino alocohol [-OC(OH)CN-] OR Amino diol derivative [OCC(N)CO] OR
Amino Triazine/Pyrazine/Pyrimidine OR Amino urea OR Amino, aliphatic
attach [-N<] OR Amino, aliphatic attach [-NH-] OR Amino, aliphatic
attach [-NH2] OR Amino-1,1,3-oxadiaza cycloaliphatics OR Amino-carbonyl
compound [NCC(=O)-C] OR Amino-ethylcyano [-N-CH-C#N] OR Aromatic
carbothionic acid amide [-C(=S)N] OR Aromatic N-CC(=S)N OR Aromatic
Nitrogen OR Aromatic Nitrogen, [N{v+5}] OR Aromatic Nitrogen,
five-member ring OR Aromatic Oxygen OR Aromatic Sulfur OR
Aromatic-N-C-Aromatic OR Arsenic [As] OR Aryl thionamide, two aromatic
attach [-C(=S)N-] OR Aryloxyalkyl carboxylate [ar-OC-O-C(=O)-] OR
Aryloxyalkyl dicarboxylic acid amide [C(=O)OCC(=O)NC(=O)-] OR Azide
[N=N#N], OR Azo [-N=N-] OR Azomethine, aliphatic attach [-N=C] OR
Benzene to CCN OR Beta-cyanamide [C(C#N)C(=O)N] OR Beta-dicarbonyl
compound [C-CO-C-CO-C] OR Beta-hydroxy-carbonyl compound [CC(=O)C-OH] OR
Beta-oxo- alkylaryl sulfone [C(=O)CSO2-] OR Beta-oxyalkyl ester
[-OCC(-O-)C(=O)] OR Beta-phosphoryl carbonyl comppound [P(=O)CC(=O)] OR
Beta-sulfinylcarbonyl compound [C(=O)CS(=O)-] OR Beta-sulfonylcarbonyl
compound [C(=O)CSO2-] OR Biguanide, aliphatic attach OR Bis-Tin ether
[Sn-O-Sn] OR Boron [B] OR Bromine, aliphatic attach [-Br] OR Bromine,
aromatic attach [-Br] OR Bromine, olefinic attach [-Br] OR Calcium [Ca]
OR Carbamate [-OC(=O)N] OR Carbamate, di-N-aliphatic substitution OR
Carbonate cyclic [-OC(=O)O-] OR Carbonate, aliphatic attach [-OC(=O)O-]
OR Carbonate, aromatic attach [-OC(=O)O-] OR Carbonyl oxime ester
[>C=N-O-CO-] OR Carbonyl oxime ester [CH=N-O-CO-] OR Carbonyl sust. on
1,2,5-Oxadiazole OR Carbonyl, non-cyclic, two aromatic attach [-C(=O)-]
OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach
[-C(=O)-] OR Carbonyl, selenium attach [-C(=O)-SeH] OR Carbonyloxime
derivative [C(=O)C=NO-] OR Carbothionate, aliphatic attach [-C(=S)-O] OR
Carbothionate, aromatic attach [-C(=S)-O] OR Carbothionate, cyclic
[-C(=S)-O] OR Carbothionic acid amide, aliphatic attach OR Chlorine,
aliphatic attach [-Cl] OR Chlorine, aromatic attach [-Cl] OR Chlorine,
olefinic attach [-Cl] OR -CO-N-CO five member ring (not pyrroledione) OR
Cyano, aliphatic attach [-C#N] OR Cyano, aromatic attach [-C#N] OR
Cyano, -C=N attach [C#N-C=N] OR Cyano, nitrogen attach [-C#N] OR Cyano,
phosphorus attach [-C#N] OR Cyano, selenium attach [-C#N] OR Cyano,
suflur attach [-C#N] OR Cyclic dithiocarbamate [-NC(=S)S-] OR Cyclic
ester OR Cyclic ester [-C(=O)O-C{-N or O}] OR Cyclic esters, olefinic
type OR Cyclic Ketoxime, aliphatic attach [>C=N-OH] OR Diarylketone OR
Diazonium [N#N or =N{+}=N{-}] OR Dihydroxy-aceton derivative
[HOCC(=O)CO-] OR Dihydroxycarbonyl compound [C(OH)(OH)C(=O)-] OR
Dihydroxycarbonyl compound [HO-CC(OH)C(=O)-] OR Dihydroxymethyl amine
[-NC(C-OH)C-OH] OR Diketone, olefinic carbon OR Disulfide [-SS-] OR
Dithiocarbamate, linear [NC(=S)S] OR Dithioester [-SC(=O)S-] OR
Dithioester, cyclic [-NC(=O)S-] OR Diureide [C(=ONC(=O)NC(=O)] OR Ester,
aromatic attach [-C(=O)O] OR Ethane-diamide [-N-CO-CO-N-] OR
Ether-alcohols [-OC(COH)CO-] OR Ether-diol [OC(OH)COH] OR Fluorine,
aliphatic attach [-F] OR Fluorine, aromatic attach [-F] OR Fluorine,
olefinic attach [-F] OR Fused Aliphatic ring unit OR Geminal
bis-phosphoryl derivative [O=P-C-P=O] OR Geminally subst. aminothio
alpha,beta-unsat. carbonyl comp. OR Geminal-N-thioalkyl alkanol [CN=CNC]
OR Glycerols [HOCHC(OH)CHOH] OR Gold [Au] OR Gold, phosphorus attach
[Au] OR Guanidine derivatives [NC(NH2)=N-aliphatic ring] OR Haloalkyl
sufinyl compound [SO-C-halogen] OR Halogen, nitrogen attach OR Halogen,
sulfinyl attach OR HOC=C(OH)C(=O)O, cyclic OR Hydrazine [>N-N<] OR
Hydrazo compound [-NH-NH-] OR Hydroxy, aliphatic attach [-OH] OR
Hydroxy, aromatic attach [-OH] OR Hydroxy, nitrogen attach [-OH] OR
Hydroxy, oxygen attach [-OH] OR Hydroxy, phosphorus attach [-OH] OR
Hydroxy, sulfur attach [-OH] OR Hydroxyalkyl ether [HOCHC(O)CHOH] OR
Imine, diaromatic attach [>C=N-C] OR Imine, linear [-CH=NC-] OR
Iminoxy [alipahtic-C=N-O-aliphatic C] OR Iminoxy
[aliphatic-CH=N-O-alipahtic C] OR Iminoxy [NC=NO-aliphatic C] OR
Iodide, aliphatic attach [-I] OR Iodide, aromatic attach [-I] OR
Isocyanate, aliphatic attach [-N=C=O] OR Isocyanate, aromatic attach
[-N=C=O] OR Isothioacyanate, aromatic attach [-N=C=S] OR Isothiocyanate,
aliphatic attach [-N=C=S] OR Ketone in a ring, olefinic aromatic attach
OR Ketoxime [>C=N-OH] OR Linear polyamide [-C(=O)NCC(=O)N-] OR
Magnesium [Mg] OR Methyl/Ethylamine to aromatic (N{ar} ring) OR
Miscellaneous metal [Ni, Cu, Zr, Be] OR Monohalo acetamide OR Multi
alcohol OR N-(beta-oxyalkyl) hydroxylamine derivative [-OCC(-N-)-O] OR
N=NN-CO-aromatic structure OR N-Alkyl arenoyl hydrazide
[C{ar}C(=O)N(C{sp3})N] OR N-alpha-hydroxyalkyl carbamate [OC(=O)NC-OH]
OR N-Aminoalkyl thioacylamide or S-aminoalkyl dithioacetamide OR
N-aminomethylene subst. aromatic amine [>NC=N-ar] OR N-aryl arene
amide[C{ar}NC(=O)C{ar}] OR N-carbonyl amide [C(=O)NC(=NH)C] OR
N-carbonyl-alpha,beta-unsat. thioacyl amide [C(=O)NC(=S)-] OR
N-carbonyl-N-oxycarbonyl urea deriv. OR N-carbonylthiourea
[NC(=S)NC(=O)] OR Nitrate, aliphatic attach [-ONO2] OR Nitrilodiacetyl
acid derivative [HOOC-C-N-C-COOH] OR Nitro carbonyl compound
[C-(NO2)-CO] OR Nitro, aliphatic attach [-NO2] OR Nitro, aromatic attach
[-NO2] OR Nitro, nitrogen attach [-NO2] OR Nitrogen {v+5}, nitrogen
attach OR Nitrogen oxide, aromatic nitrogen [n=O] OR Nitrogen oxide,
aromatic nitrogen [n=O] non fused OR Nitrogen, hydrogen attach {v+5} OR
Nitrogen, phosphorus attach [-N-P] OR Nitrogen, single bonds [N{v+5}]
OR Nitrogen, two or tree olefinic attach [>N-] OR Nitrone, aromatic
attach [-N(=O)=C] OR Nitroso (urea/carbamate type) OR Nitroso [-N=O] OR
N-Nitroso-C-{S,O,CO-} OR No functional group found OR
N-oxoalkyl-2-aminocarboxylic acid [CC(=O)NCCOOH] OR
N-oxoalkyl-2-thioalkyl-2-aminocarboxylic acid OR N-Substituted
1,2,3-Triazole OR Olefinic carbon [=CH2] OR Ortho substituted N-phenyl
CO-N-CO OR Ortho-alkoxy/thio, to one aromatic N OR Ortho-amino N-subt.
estrer OR Ortho-amino pyridine OR Ortho-hydroxy to misc. -CO- OR
Ortho-substitutes on N=C<, aromatic OR Oxazole ring (non fused) OR
Oxime, aliphatic attach [-CH=N-OH] OR Oxime, aromatic attach [-CH=N-OH]
OR Oxycarbonyl compound [CCCOC-O-] OR Oxycarbonyl compound [-OCCOC-O]
OR Oxygen or Sulfur, nitrogen attach [-O- or -S-] OR Oxygen, aliphatic
attach [-O-] OR Oxygen, nitrogen attach [-O-] OR Oxygen, one aromatic
attach [-O-] OR Oxygen, oxygen attach [-O-] OR Oxygen, two olefinic
attach [-O-] OR Oxygen, two phosphorus attach [P-O-P] OR Oxygen, two
silicon attach, linear [-O-] OR Oxygen-subtution at N on [-CO-N-CO-] OR
Phosphine oxide [O=P] OR Phosphine Type [>P-] OR Phosphite, aliphatic
attach [-O-P] OR Phosphite, aromatic attach [-O-P] OR Phosphorus,
halogen attach [P] OR Phosphorus, single bonds [P] OR Platinum [Pt] OR
Poly alcohol Carbon [HO-C-OH] OR Polyfluoroalkyl thio or alcohol/ether
OR Polyhalo acetamide OR Polyhalogenated Sulfoxide [SO-C] OR Pyridine
Ester, 2-position OR Pyridine, non fused rings OR Pyrrole-2,5-dione
OR S(=O)N{-S(=O); P(=O)} OR S-(1-aminoalkylidine) derivative [>S=C-N-]
OR S-aminoalkylthiocarboxylate [C(S)(N)C(=O)] OR Selenium, aliphatic
attach [-Se-] OR Semicarbazone [C=NN-CO-N-] OR Silicon, aliphatic
attach [-Si-] OR Silicon, aromatic or oxygen attach [-Si-] OR
S-iminothiocarboxylate [S(C=O)(C=N)] OR Substituted Carbon on
[-SO-N=C-N-] OR Suflur {v+4} or {v+6} OR Sulfamide [-NS(=O)N-] OR
Sulfamide, [-N-SO2-N-] OR Sulfamide, aliphatic attach [-SO2-N] OR
Sulfamide, aromatic attach [-SO2-N] OR Sulfate, cyclic [-O-SO2-O-] OR
Sulfate, linear [-O-SO2-O-] OR Sulfinic acid [-S(=O)OH] OR
Sulfinylmethyl arylketone [ar-CO-CS(=O)-] OR Sulfite, cyclic [-OS(=O)O-]
OR Sulfite, linear [-OS(=O)O-] OR Sulfonate, aromatic attach [-SO2-O] OR
Sulfone, aliphatic attach [-SO2-] OR Sulfone, aromatic attach [-SO2] OR
Sulfone, nitrogen and oxygen attach [-O-SO2-N] OR Sulfone, two aromatic
attach [-SO2-] OR Sulfonic [SO2(-OH)-O] OR Sulfonyl amide, aliphatic
attach [-S(=O)N-] OR Sulfonyl amide, aromatic attach [-S(=O)N-] OR
Sulfoxide, aliphatic attach [-S(=O)-] OR Sulfoxide, aromatic attach
[-S(=O)-] OR Sulfoxide, nitrogen and oxygen attach [-S(=O)-] OR
Sulfoxide, two aromatic attach [-S(=O)-] OR Sulful halide [-S-] OR
Sulfur, aliphatic attach [-S-] OR Sulfur, nitrogen attach [-S-] OR
Sulfur, phosphorus attach [-S-] OR Sulphonate, aliphatic attach [-SO2-O]
OR Sym-Triazine ring OR Tertiary Carbon OR Tetrahydrazo-1,3-diazine
deriv. [SCC(-N-)COH] OR Thioaldehyde type [S=CH] OR Thioamide, aromatic
attach [-C(=S)N] OR Thiocarbamate [-OC(=S)N-] OR Thiocarbamate
[-S-C(=O)-N-] OR Thiocarbonate [-OC(=S)O-] OR Thiocarbonate [-SC(=O)O-]
OR Thiocarbonyl, aliphatic attach [-C(=S)-] OR Thiocarbonyl, aromatic
attach [-C(=S)-] OR Thiocarbonyl, olefinic attach [-C(=S)-] OR
Thioester, aliphatic attach [-C(=O)-S] OR Thioester, aliphatic attach
[-C(=S)S] OR Thioester, aromatic attach [-C(=O)-S] OR Thioester,
aromatic attach [-C(=S)S] OR Thioester, olefinic attach [-C(=O)-S] OR
Thiol, aliphatic attach [-SH] OR Thiol, aromatic attach [-SH] OR
Thio-phosphorus [S=P] OR Thiourea [-NC(=S)N-] OR Thioureido-pyrmidine
[-N-CO-NS] OR Tiadiazine type [-SO-N=C-N-] OR Tin [Sn] OR Tin, halogen
or OH attach [Sn] OR Tin, oxigen attach [Sn] OR Triazene [-N=N-N-] OR
Unsaturated gama-dicarbonyl comp. [-C(=O)C=CC(=O)-] OR Urea [-OC(=O)N-]
OR Ureide [NC(=O)NC(=O)] OR Zinc [Zn] OR Zinc, suflur attach [Zn] by
Organic functional groups (US EPA)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Esters (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "t"
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: "u"
Referential
boundary: The
target chemical should be classified as Esters by Acute aquatic toxicity
MOA by OASIS
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND Carbonic
acid derivative AND Carboxylic acid derivative AND Carboxylic acid ester
by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as 1,2-aminoalcohol OR 1,2-diol OR
1,2-diphenol OR Acetal OR Acyl chloride OR Acyl halide OR Alcohol OR
Aldehyde OR Alkene OR Alkyl bromide OR Alkyl chloride OR Alkyl fluoride
OR Alkyl halide OR Alkyl iodide OR Alkylarylether OR Alkylthiol OR
Alkyne OR Alpha-aminoacid OR Alpha-hydroxyacid OR Aminal OR Amine OR
Anion OR Aryl bromide OR Aryl chloride OR Aryl fluoride OR Aryl halide
OR Aryl iodide OR Arylthiol OR Azide OR Azo compound OR Boronic acid OR
Boronic acid derivative OR Carbamic acid derivative OR Carbamic acid
ester (uretane) OR Carbonic acid diester OR Carbonic acid ester halide
OR Carbonyl compound OR Carbonyl hydrate OR Carboxylic acid OR
Carboxylic acid amide OR Carboxylic acid amidine OR Carboxylic acid
anhydride OR Carboxylic acid azide OR Carboxylic acid hydrazine OR
Carboxylic acid imide OR Carboxylic acid orthoester OR Carboxylic acid
prim. amide OR Carboxylic acid salt OR Carboxylic acid sec. amide OR
Carboxylic acid subst. imide OR Carboxylic acid tert. amide OR
Carboxylic acid unsubst. imide OR Cation OR CO2 derivative (general) OR
Dialkylether OR Diarylether OR Disulfide OR Enamine OR Enol OR Enolether
OR Ether OR Halogen derivative OR Hemiacetal OR Hemiaminal OR
Heterocyclic compound OR Hydrazine derivative OR Hydrazone OR
Hydroperoxide OR Hydroxamic acid OR Hydroxy compound OR Hydroxylamine OR
Imido ester OR Imidothioester OR Imine OR Isocyanate OR Isothiocyanate
OR Ketone OR Lactam OR Lactone OR Nitrate OR Nitrile OR Nitro compound
OR Nitroso compound OR No functional group found OR N-oxide OR
Organometallic compound OR Orthocarboxylic acid derivative OR Oxime OR
Oxime ether OR Oxohetarene OR Peroxide OR Phenol OR Phosphinoxide OR
Phosphonic acid OR Phosphonic acid derivative OR Phosphonic acid ester
OR Phosphoric acid OR Phosphoric acid amide OR Phosphoric acid
derivative OR Phosphoric acid ester OR Phosphoric acid halide OR Primary
alcohol OR Primary aliphatic amine OR Primary amine OR Primary aromatic
amine OR Quaternary ammonium salt OR Secondary alcohol OR Secondary
aliphatic amine OR Secondary amine OR Secondary aromatic amine OR
Secondary mixed amine (aryl, alkyl) OR Semicarbazone OR Sufoxide OR
Sulfenic acid derivative OR Sulfinic acid OR Sulfinic acid derivative OR
Sulfonamide OR Sulfone OR Sulfonic acid OR Sulfonic acid derivative OR
Sulfonic acid ester OR Sulfonyl halide OR Sulfuric acid OR Sulfuric acid
derivative OR Sulfuric acid diester OR Sulfuric acid monoester OR
Tertiary alcohol OR Tertiary aliphatic amine OR Tertiary amine OR
Tertiary mixed amine OR Thioacetal OR Thiocarbamic acid derivative OR
Thiocarbamic acid ester OR Thiocarbonic acid derivative OR Thiocarbonic
acid diester OR Thiocarboxylic acid amide OR Thiocarboxylic acid
derivative OR Thiocarboxylic acid ester OR Thiocyanate OR Thioether OR
Thiol OR Thiolactone OR Thiophosphoric acid amide OR Thiophosphoric acid
derivative OR Thiophosphoric acid ester OR Urea by Organic functional
groups, Norbert Haider (checkmol)
Domain
logical expression index: "y"
Similarity
boundary:Target:
CCCCC(=O)OCCc1ccccc1
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.175
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.74
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 6 654 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.4. (2017)
Additional information
Acute Oral Toxicity:
In different studies, 2-phenylethyl pentanoate (7460-74-4) 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 2-phenylethyl pentanoate (7460-74-4).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 2-phenylethyl pentanoate(7460-74-4) .The LD50 was estimated to be 8899 mg/kg bw,when five male and five female Wistar rats were orally exposed with 2-phenylethyl pentanoate(7460-74-4) via gavage.
Based on the QSAR prediction done using the Danish (Q)SAR Database, the LD50 was estimated to be 4500 mg/kg bw on rats for 2-phenylethyl pentanoate (7460-74-4) having Reliability Index: 0.86 (moderate prediction quality).
Based on the QSAR prediction done using the Danish (Q)SAR Database, the LD50 was estimated to be 3300 mg/kg bw on mouse for 2-phenylethyl pentanoate (7460-74-4) having Reliability Index: 0.64 (moderate prediction quality) .
In another experimental study conducted by D. Belsito et. al. (Food and Chemical Toxicology 50 (2012) S269–S313) for the structurally similar read across substance Phenethyl butyrate (103-52-6).The Acute oral toxicity study was done in 10 rats using test material Phenethyl butyrate (103-52-6).50% mortality was observed in treated rats at 4600 mg/kg bw.Hence,LD50 value was considered to be 4600 mg/kg bw with 95% Confidence interval of 4200–5000 mg/kg,when rats were treated with Phenethyl butyrate (103-52-6)orally.
In another experimental study conducted by D. L. J. Opdyke (Monographs on Fragrance Raw Materials – Phenethyl Propionate, pg 638, 1979) and D. Belsito et. al. (Food and Chemical Toxicology 50 (2012) S269–S313)for the structurally similar read across substance phenethyl propionate (CAS No. 122-70-3). Acute oral toxicity study was done in 10 rats using test material Phenethyl propionate (122-70-3).50% mortality was observed in treated rats at 4000 mg/kg bw.Hence,LD50 value was considered to be 4000 mg/kg bw (95% CI 2630 – 5370 mg/kg bw),when rats were treated with Phenethyl propionate (122-70-3)orally.
Also these results are further supported by the experimental study conducted by D.L.J.Opdyke (Food and Cosmetics Toxicology, Volume 12, Issues 7–8, December 1974, Page 959)for the structurally similar read across substance Phenylethyl formate (104-62-1). Acute oral toxicity study was done in rats using test material Phenylethyl formate (104-62-1).50% mortality was observed in treated rats at 3220 mg/kg bw.Hence,LD50 value was considered to be 3220 mg/kg bw (95% CI 2820 – 3670 mg/kg bw),when rats were treated with Phenylethyl formate (104-62-1)orally.
Thus, based on the above studies and predictions on 2-phenylethyl pentanoate (7460-74-4) and its read across substances, it can be concluded that LD50 value was 8899 mg/kg bw. Thus, comparing this value with the criteria of CLPregulation,2-phenylethyl pentanoate (7460-74-4) can be “Not classified” for Acute Oral Toxicity.
Acute Dermal Toxicity:
In different studies, 2-phenylethyl pentanoate (7460-74-4) 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 2-phenylethyl pentanoate (7460-74-4) .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 2-phenylethyl pentanoate (7460-74-4).The LD50 was estimated to be 6544 mg/kg bw. When 5 male and 5 female Wistar outbred rats (Crl:Wl(WU)BR) were exposed occlusively with 2-phenylethyl pentanoate (7460-74-4)by dermal application for 24 hours.
In another experimental study conducted by D. Belsito et. al. (Food and Chemical Toxicology 50 (2012) S269–S313) for the structurally similar read across substance Phenethyl butyrate (103-52-6). In acute dermal toxicity study, four Rabbits were treated with Phenethyl butyrate (103-52-6) in the concentration of 5000 mg/kg bw by dermal application. No mortality was observed in treated rabbits at dose 5000 mg/kg bw. Therefore, LD50 value was considered to be >5000 mg/kg bw,when rabbits were treated with Phenethyl butyrate (103-52-6)by dermal application.
In another experimental study conducted by D. L. J. Opdyke(Monographs on Fragrance Raw Materials – Phenethyl Propionate, pg 638, 1979) and D. Belsito et. al. (Food and Chemical Toxicology 50 (2012) S269–S313)for the structurally similar read across substance phenethyl propionate (CAS No. 122-70-3). In acute dermal toxicity study, Rabbits were treated with Phenethyl propionate(122-70-3)in the concentration of 5000 mg/kg bw by dermal application. No mortality was observed in treated rabbits at dose 5000 mg/kg bw.Therefore, LD50 value was considered to be >5000 mg/kg bw,when rabbits were treated with Phenethyl propionate(122-70-3) by dermal application.
Also these results are further supported by the experimental study conducted by D.L.J.Opdyke (Food and Cosmetics Toxicology, Volume 12, Issues 7–8, December 1974, Page 959)for the structurally similar read across substance Phenylethyl formate (104-62-1). In acute dermal toxicity study, Rabbits were treated with Phenylethyl formate (104-62-1) in the concentration of 5000 mg/kg bw by dermal application. No mortality was observed in treated rabbits at dose 5000 mg/kg bw.Therefore, LD50 value was considered to be >5000 mg/kg bw,when rabbits were treated with Phenylethyl formate (104-62-1)by dermal application.
Thus, Based on the above studies and predictions on 2-phenylethyl pentanoate (7460-74-4) and its read across substances, it can be concluded that LD50 value was 6544 mg/kg bw.Thus, comparing this value with the criteria of CLP 2-phenylethyl pentanoate (7460-74-4) can be “Not classified” for Acute Dermal Toxicity.
Justification for classification or non-classification
Thus, comparing this value with the criteria of CLP regulation,2-phenylethyl pentanoate (7460-74-4) can be “Not classified” for Acute Oral and Dermal Toxicity.
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