Phenethyl valerate

Endpoint summary

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

Reference

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)  

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

Reference

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

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

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.

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.