2,2'-[(3-acetamidophenyl)imino]diethyl diacetate

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Endpoint:

toxicity to aquatic algae and cyanobacteria

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.

GLP compliance:

no

Specific details on test material used for the study:

- Name of test material (as cited in study report): 2,2'-[(3-acetamidophenyl)imino]diethyl diacetate
- Molecular formula (if other than submission substance): C16H22N2O5
- Molecular weight (if other than submission substance): 322.36 g/mol
- Substance type: Organic
- Physical state: solid
- Purity: no data
- Impurities (identity and concentrations): no data

Test organisms (species):

Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

72 h

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

430.03 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((("a" or "b" or "c" or "d" or "e" or "f" )  and ("g" and ( not "h") )  )  and (("i" or "j" or "k" or "l" or "m" or "n" )  and ("o" and ( not "p") )  )  and (("q" or "r" or "s" or "t" or "u" or "v" )  and ("w" and ( not "x") )  )  and (("y" or "z" or "aa" or "ab" or "ac" or "ad" )  and ("ae" and ( not "af") )  )  )  and ("ag" and ( not "ah") )  )  and ("ai" and ( not "aj") )  )  and ("ak" and "al" )  )

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 AN2 AND AN2 >> Shiff base formation after aldehyde release AND AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters AND SN1 AND SN1 >> Nucleophilic attack after carbenium ion formation AND SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters AND SN2 AND SN2 >> Acylation AND SN2 >> Acylation >> Specific Acetate Esters AND SN2 >> Nucleophilic substitution at sp3 Carbon atom AND SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.3

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Ester aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein binding by OASIS v1.3

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates by Protein binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Acetoxy AND Aryl AND Carboxamide AND Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acetal OR Acid anhydride OR Acid anhydride, mixed phosphonic OR Acridine OR Acridone/ Acridinimine 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 Aliphatic peroxide 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 Antimony, organo OR Aralkyl hydroperoxyde OR Aralkyl peroxides alkyl OR Aromatic amine OR Aromatic heterocyclic halide OR Aromatic perhalogencarbons OR Arsenic, organo OR Arsin oxide/thioxo OR Arsonic acid OR Aryl halide OR AryloxySilane OR Azetidine OR Azide OR Aziridine OR Azo OR Azomethine OR Azonitrile OR Azoxy OR Barbituric acid/ Thiobarbituric acid OR Benzamide OR Benzimidazole OR Benzodiazepin OR Benzodioxole OR Benzofurane  OR Benzomorpholine OR Benzopyran OR Benzothiadiazole OR Benzothiazepine OR Benzothiazole/ Benzoisothiazole OR Benzothiophene/ Benzoisothiophene OR Benzothiophenedione/ Benzothiophenone/ Benzoisothiophenedione/ Benzoisothiophenone OR Benzothiopyran OR Benzotriazine 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 Borate ester OR Boron, organo OR Bridged-ring carbocycles OR Bridged-ring heterocycles OR Carbamate OR Carbamoyl halide OR Carbazole OR Carbenium, salt OR Carbocyclic spiro rings OR Carbodiimide OR Carbohydrate/ Monosaccharide OR Carboline  OR Carbonate OR Carboxylic acid OR Chromene OR Chromium, organo OR Cinnoline OR Cobalt, organo OR Cobalt, salt OR Conjugated system OR Coumaran OR Cyanamide  OR Cyanate OR Cyanohydrin OR Cyclo conjugated system OR Cycloalkane OR Cycloalkene OR Cycloketone OR Diacyl peroxides OR Dialdehydes OR Dianilines OR Diaralkyl peroxides OR Diazo OR Diazonium OR Dibenzazepine OR Dihydro triazinedione OR Dihydrobenzodiazepinone OR Dihydrobenzopyranone OR Dihydrobenzothiophene OR Dihydrobenzoxazine OR Dihydrochromene/ Dihydrobenzopyran OR Dihydrodioxin OR Dihydrodithiazine OR Dihydrofuran OR Dihydrofurobenzofuran OR Dihydroindolone OR Dihydrooxazin OR Dihydrophthalazindione OR Dihydrophthalazineone OR Dihydropurinedione OR Dihydropyran OR Dihydropyridazinone OR Dihydropyridone OR Dihydroquinazolinone OR Dihydroquinoline/ Dihydroisoquinoline OR Dihydrothiadiazine OR Dihydrotriazolone OR Dihydroxyl group OR Diketone OR Dioxane OR Dioxin derivatives OR Dioxolane OR Diselenide OR Disiloxane OR Disulfide OR Dithiane OR Dithiocarboxylic acid ester OR Dithiol OR Endoperoxide OR Enol OR Episulfide 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 Germanium, organo OR Glycerol and derivatives OR Guanidine OR Haloacetamide  OR Hemiacetal OR Hemiketal OR Heterocyclic Phenol OR Heterocyclic spiro rings OR Heterocyclic Thiophenol 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 Imidic acid OR Imido esters OR Imidothioesters OR Iminoisoindole OR Iminolactams OR Iminothiazoldione OR Indandione OR Indazole OR Inden OR Indoldione OR Indole/ Isoindole OR Indoline OR Iron, organo OR Isobenzofuran OR Isobenzofurandione OR Isocyanate OR Isonitrile OR Isopropyl OR Isothiocyanate OR Ketal OR Ketimine OR Ketone OR Ketoxime derivatives OR Lactams OR Lactone OR Lead, organo OR Maleate/ Fumarate OR Maleic hydrazide OR Maleimide OR Malononitrile OR Melamine OR Mercaptopurine OR Methacrylate OR Morpholine OR Naphtalene OR Naphthoquinone OR Naphthyridine 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 Oxaazabicycloheptanone OR Oxadiazole OR Oxanthrene OR Oxathiin OR Oxathiolane OR Oxazole/ Izoxazole OR Oxazolidine derivatives OR Oxetane OR Oxirene OR Oxocarboxylic acid OR Oxolane OR Oxopyridine OR Oxothiazolidine OR Oxoxanthene OR Perflourocarbons derivatives OR Perhalogenated carbons derivatives OR Peroxycarboxylic acid OR Peroxycarboxylic acid ester OR Phenanthrene OR Phenanthrenedione OR Phenanthridine OR Phenanthridinone OR Phenanthroline OR Phenazine OR Phenol OR Phenothiazine OR Phenoxathiin OR Phenoxazine OR Phosphate ester OR Phosphinate ester OR Phosphine oxide OR Phosphine primary OR Phosphine sulfide OR Phosphine tertiary OR Phosphinic acid OR Phosphinic amide OR Phosphinite ester OR Phosphinothioic amide OR Phosphite ester OR Phosphoanhydride OR Phosphonate ester OR Phosphonic acid OR Phosphonic amide OR Phosphonium, salt OR Phosphonothioate OR Phosphonyl halide OR Phosphonyl hydrazide OR Phosphoramide OR Phosphorane OR Phosphorothioic amide OR Phthalazindione/ Phthalazinone  OR Phthalazine OR Piperazine OR Piperazinedione OR Piperidine OR Piperidone/ Piperidindione OR Precursors quinoid compounds OR Pteridine OR Pteridineone/ Pteridinedione OR Pterin derivatives OR Purine basis OR Purine derivatives OR Pyran OR Pyrazine OR Pyrazole OR Pyrazolidine OR Pyrazolidinedione/Pyrazolidone OR Pyrazolone OR Pyrazolopyrimidin OR Pyridazine OR Pyridazinone OR Pyridine 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 Selenourea derivatives OR Semicarbazide OR Silane OR Succinimide/ Succinimide, thio OR Sulfamic acid derivatives OR Sulfate OR Sulfen amide OR Sulfenyl halide OR Sulfide OR Sulfide, poly OR Sulfinic acid OR Sulfite ester OR Sulfonamide OR Sulfonate ester OR Sulfone OR Sulfonic acid OR Sulfonic acid mixed anhydride OR Sulfonium, salt OR Sulfonyl azide OR Sulfonyl halide OR Sulfonyl urea OR Sulfonylhydrazide OR Sulfoxide OR Telluroether 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 Thiadiazolone OR Thiamorpholine OR Thianthrene OR Thiazole/ Isothiazole OR Thiazolidine OR Thiazolidinedione/Thiazolidinone thioxo OR Thiazolidinone/ Isothiazolone 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 Thiohydantoin OR Thioketal OR Thioketone OR Thiolactams OR Thiolactone OR Thiophene OR Thiophenol OR Thiophenone OR Thiophosphate OR Thiophosphonate ester OR Thiophosphoramide OR Thiopyridine OR Thiosemicarbazide OR Thiosulfate OR Thiosulfonate ester OR Thiotetrazole OR Thiotriazone OR Thiourea derivatives OR Thioxane OR Thioxantheneone OR Thioxanthine OR Tin, organo OR Triazene OR Triazine OR Triazinedione OR Triazineone OR Triazinetrione OR Triazinetrithione OR Triazole OR Tricyclodecane OR Trioxane OR Unsaturated heterocyclic amine OR Unsaturated heterocyclic fragment OR Unsaturated perhalogenated carbons derivatives OR Urazole OR Urea derivatives OR Uric acid derivatives OR Xanthate OR Xanthene by Organic Functional groups

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Shiff base formation after aldehyde release AND AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters AND SN1 AND SN1 >> Nucleophilic attack after carbenium ion formation AND SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters AND SN2 AND SN2 >> Acylation AND SN2 >> Acylation >> Specific Acetate Esters AND SN2 >> Nucleophilic substitution at sp3 Carbon atom AND SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.3

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Ester aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein binding by OASIS v1.3

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates by Protein binding by OECD

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Acetoxy AND Aryl AND Carboxamide AND Carboxylic acid ester AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Acetal OR Acid anhydride OR Acid anhydride, mixed phosphonic OR Acridine OR Acridone/ Acridinimine 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 Aliphatic peroxide 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 Antimony, organo OR Aralkyl hydroperoxyde OR Aralkyl peroxides alkyl OR Aromatic amine OR Aromatic heterocyclic halide OR Aromatic perhalogencarbons OR Arsenic, organo OR Arsin oxide/thioxo OR Arsonic acid OR Aryl halide OR AryloxySilane OR Azetidine OR Azide OR Aziridine OR Azo OR Azomethine OR Azonitrile OR Azoxy OR Barbituric acid/ Thiobarbituric acid OR Benzamide OR Benzimidazole OR Benzodiazepin OR Benzodioxole OR Benzofurane  OR Benzomorpholine OR Benzopyran OR Benzothiadiazole OR Benzothiazepine OR Benzothiazole/ Benzoisothiazole OR Benzothiophene/ Benzoisothiophene OR Benzothiophenedione/ Benzothiophenone/ Benzoisothiophenedione/ Benzoisothiophenone OR Benzothiopyran OR Benzotriazine 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 Borate ester OR Boron, organo OR Bridged-ring carbocycles OR Bridged-ring heterocycles OR Carbamate OR Carbamoyl halide OR Carbazole OR Carbenium, salt OR Carbocyclic spiro rings OR Carbodiimide OR Carbohydrate/ Monosaccharide OR Carboline  OR Carbonate OR Carboxylic acid OR Chromene OR Chromium, organo OR Cinnoline OR Cobalt, organo OR Cobalt, salt OR Conjugated system OR Coumaran OR Cyanamide  OR Cyanate OR Cyanohydrin OR Cyclo conjugated system OR Cycloalkane OR Cycloalkene OR Cycloketone OR Diacyl peroxides OR Dialdehydes OR Dianilines OR Diaralkyl peroxides OR Diazo OR Diazonium OR Dibenzazepine OR Dihydro triazinedione OR Dihydrobenzodiazepinone OR Dihydrobenzopyranone OR Dihydrobenzothiophene OR Dihydrobenzoxazine OR Dihydrochromene/ Dihydrobenzopyran OR Dihydrodioxin OR Dihydrodithiazine OR Dihydrofuran OR Dihydrofurobenzofuran OR Dihydroindolone OR Dihydrooxazin OR Dihydrophthalazindione OR Dihydrophthalazineone OR Dihydropurinedione OR Dihydropyran OR Dihydropyridazinone OR Dihydropyridone OR Dihydroquinazolinone OR Dihydroquinoline/ Dihydroisoquinoline OR Dihydrothiadiazine OR Dihydrotriazolone OR Dihydroxyl group OR Diketone OR Dioxane OR Dioxolane OR Diselenide OR Disiloxane OR Disulfide OR Dithiane OR Dithiocarboxylic acid ester OR Dithiol OR Enol OR Episulfide 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 Germanium, organo OR Glycerol and derivatives OR Guanidine OR Haloacetamide  OR Hemiacetal OR Hemiketal OR Heterocyclic Phenol OR Heterocyclic spiro rings OR Heterocyclic Thiophenol 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 Imidic acid OR Imido esters OR Imidothioesters OR Iminoisoindole OR Iminolactams OR Iminothiazoldione OR Indandione OR Indazole OR Inden OR Indoldione OR Indole/ Isoindole OR Indoline OR Iron, organo OR Isobenzofuran OR Isobenzofurandione OR Isocyanate OR Isonitrile OR Isopropyl OR Isothiocyanate OR Ketal OR Ketimine OR Ketone OR Ketoxime derivatives OR Lactams OR Lactone OR Lead, organo OR Maleate/ Fumarate OR Maleic hydrazide OR Maleimide OR Malononitrile OR Melamine OR Mercaptopurine OR Methacrylate OR Morpholine OR Naphtalene OR Naphthoquinone OR Naphthyridine 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 Oxaazabicycloheptanone OR Oxadiazole OR Oxanthrene OR Oxathiin OR Oxathiolane OR Oxazole/ Izoxazole OR Oxazolidine derivatives OR Oxetane OR Oxirene OR Oxocarboxylic acid OR Oxolane OR Oxopyridine OR Oxothiazolidine OR Oxoxanthene OR Perflourocarbons derivatives OR Perhalogenated carbons derivatives OR Peroxycarboxylic acid OR Peroxycarboxylic acid ester OR Phenanthrene OR Phenanthrenedione OR Phenanthridine OR Phenanthridinone OR Phenanthroline OR Phenazine OR Phenol OR Phenothiazine OR Phenoxathiin OR Phenoxazine OR Phosphate ester OR Phosphinate ester OR Phosphine oxide OR Phosphine primary OR Phosphine sulfide OR Phosphine tertiary OR Phosphinic acid OR Phosphinic amide OR Phosphinite ester OR Phosphinothioic amide OR Phosphite ester OR Phosphoanhydride OR Phosphonate ester OR Phosphonic acid OR Phosphonic amide OR Phosphonium, salt OR Phosphonothioate OR Phosphonyl halide OR Phosphonyl hydrazide OR Phosphoramide OR Phosphorane OR Phosphorothioic amide OR Phthalazindione/ Phthalazinone  OR Phthalazine OR Piperazine OR Piperazinedione OR Piperidine OR Piperidone/ Piperidindione OR Precursors quinoid compounds OR Pteridine OR Pteridineone/ Pteridinedione OR Pterin derivatives OR Purine basis OR Purine derivatives OR Pyran OR Pyrazine OR Pyrazole OR Pyrazolidine OR Pyrazolidinedione/Pyrazolidone OR Pyrazolone OR Pyrazolopyrimidin OR Pyridazine OR Pyridazinone OR Pyridine 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 Selenourea derivatives OR Semicarbazide OR Silane OR Succinimide/ Succinimide, thio OR Sulfamic acid derivatives OR Sulfate OR Sulfen amide OR Sulfenyl halide OR Sulfide OR Sulfide, poly OR Sulfinic acid OR Sulfite ester OR Sulfonamide OR Sulfonate ester OR Sulfone OR Sulfonic acid OR Sulfonic acid mixed anhydride OR Sulfonium, salt OR Sulfonyl azide OR Sulfonyl halide OR Sulfonyl urea OR Sulfonylhydrazide OR Sulfoxide OR Telluroether 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 Thiadiazolone OR Thiamorpholine OR Thianthrene OR Thiazole/ Isothiazole OR Thiazolidine OR Thiazolidinedione/Thiazolidinone thioxo OR Thiazolidinone/ Isothiazolone 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 Thiohydantoin OR Thioketal OR Thioketone OR Thiolactams OR Thiolactone OR Thiophene OR Thiophenol OR Thiophenone OR Thiophosphate OR Thiophosphonate ester OR Thiophosphoramide OR Thiopyridine OR Thiosemicarbazide OR Thiosulfate OR Thiosulfonate ester OR Thiotetrazole OR Thiourea derivatives OR Thioxane OR Thioxantheneone OR Thioxanthine OR Tin, organo OR Triazene OR Triazine OR Triazinedione OR Triazineone OR Triazinetrione OR Triazinetrithione OR Triazole OR Tricyclodecane OR Trioxane OR Unsaturated heterocyclic amine OR Unsaturated heterocyclic fragment OR Unsaturated perhalogenated carbons derivatives OR Urazole OR Urea derivatives OR Uric acid derivatives OR Xanthate OR Xanthene by Organic Functional groups (nested)

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Shiff base formation after aldehyde release AND AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters AND SN1 AND SN1 >> Nucleophilic attack after carbenium ion formation AND SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters AND SN2 AND SN2 >> Acylation AND SN2 >> Acylation >> Specific Acetate Esters AND SN2 >> Nucleophilic substitution at sp3 Carbon atom AND SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.3

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Ester aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein binding by OASIS v1.3

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates by Protein binding by OECD

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Amide, aliphatic attach [-C(=O)N] AND Amino, aliphatic attach [-N<] 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 Nitrogen, two or tree olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as (1-alkoxy-2-aminocarbonyl) alkylcarboxylate OR (2-amino-2-thiolalkyl) subst. dicarboxylic acid imide 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 N-oxide, sulfinyl 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-Oxyalkyl-1,3-dicarboxylic acid [HOOCC(CCOOH)(C-O-)] OR 2-thio-1,3-alkanediol deriv. [HOCC(S)COH] OR 2-Thio-2-propenenitrite derivative [C=C(S)C#N] 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 Acyl peroxide [C(=O)OOC(=O)-] 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, 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 Alpha-thiooxoketone [-C(=S)C(=O)] OR Aluminium [Al] OR Amide, aromatic attach [-C(=O)N] OR Amidine, aromatic attach [C(-NH)N] OR Amidino urea [NC(=N)NC(=O)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 type subst. on 1,2,5-Oxadiazole OR Amino urea  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 Aminoformoxime derivative OR Amino-semicarbazone [C=NNC(=O)NN]  OR Antimony [Sb] OR Aromatic azaheterocyclic carboxylic acid 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 Oxygen, not {v+2} OR Aromatic Sulfur OR Aromatic-CO-N-CO-Aromatic, linear  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 Biguanide, aromatic attach  OR Bismuth [Bi] OR Boron [B] OR Bromine, aliphatic attach [-Br] OR Bromine, aromatic attach [-Br] OR Bromine, olefinic attach [-Br] OR C(=O)N=C(NH2)-N cyclic type OR C(OH)(C)C(=O){-N,C}-aromatic C  OR Cadmium [Cd] OR Calcium [Ca] OR Carbamate [-OC(=O)N] OR Carbamate, di-N-aliphatic substitution 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, aromatic N, carbon attach [-C(=O)-] 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 Carbothiolic acid, aliphatic attach [-C(=O)SH] OR Carbothiolic acid, aromatic attach [-C(=O)SH] 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 CC(=O)N{ar}N{ar}  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, selenium attach [-C#N] OR Cyano, suflur attach [-C#N] OR Cyanooxide, aromatic attach [-C#N=O] 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, [>C=N-OH], two olef. attach OR Cyclic Ketoxime, aliphatic attach [>C=N-OH] OR Diarylketone OR Diazonium [N#N or =N{+}=N{-}] OR Dicyano [=C(C#N)C#N]  OR Dicyano [C=C(C#N)C#N]  OR Dicyano [CH2(C#N)C#N] OR Dicyano [N=C(C#N)C#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 Geminal dinitroamine [NO2-NCN-NO2] OR Geminally subst. aminothio alpha,beta-unsat. carbonyl comp. OR Geminal-N-thioalkyl alkanol [CN=CNC] OR Germanium [Ge] OR Glycerols [HOCHC(OH)CHOH] OR Gold [Au] OR Gold, halogen attach [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 Hydrazone [CH2=NN-]  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 [C(C#N)=N-O-C]  OR Iminoxy [C=N-O-aromatic C]  OR Iminoxy [NC=NO-aliphatic C]  OR Iminoxy [NC=NO-aromatic C]  OR Iodide, aliphatic attach [-I] OR Iodide, aromatic attach [-I] OR Iron [Fe] OR Isocyanate, aliphatic attach [-N=C=O] OR Isocyanate, aromatic attach [-N=C=O] OR Isocyanide [-N{+}#C{-}] OR Isothioacyanate, aromatic attach [-N=C=S] OR Isothiocyanate, aliphatic attach [-N=C=S] OR Ketimine (cyclic, aromatic attach) OR Ketimine, aromatic attach [>C=NH]  OR Ketone in a ring, olefinic aromatic attach OR Ketoxime [>C=N-OH]  OR Lead [Pb] OR Linear polyamide [-C(=O)NCC(=O)N-] OR Magnesium [Mg] OR Mercury [-Hg-] OR Methyl/Ethylamine to aromatic (N{ar} ring) OR Methylineimino-alpha-hydroxy caronyl comp. [CO-C(OH)N=C] 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-acyltriazene [N=NN-CO-] OR N-Aldehyde [NCNCHO]  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 Nitrone, aliphatic attach; linear [-N(=O)=C] OR Nitrone, aromatic attach [-N(=O)=C] OR Nitroso (urea/carbamate type) OR Nitroso [-N=O] OR N-Nitroso-(aminoalkyl) amine OR N-nitroso-alpha-cyano/nitroalkylamine 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 N-sulfinyl sulfinylamide [S(=O)NS(=O)] OR N-Sulfonate, aliphatic attach [-O-SO2-O-N] OR Olefinic carbon [=CH2] OR Ortho substituted N-phenyl CO-N-CO  OR Ortho-Alkoxy to pyrazine OR Ortho-alkoxy/thio, to one aromatic N OR Ortho-amino N-subt. estrer OR Ortho-amino pyridine  OR Ortho-Carboxamide to aromatic nitrogen OR Ortho-cyano to pyrazine 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, [#O] 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, cyclic [-O-] 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 Phosphinohydrazide [=N-NH-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) subst. on 1,2,5-Oxadiazole 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 Selenium, aromatic attach [-Se-] OR Selenium, aromatic attach [SeH] OR Selenium, nitrogen 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 Succinate salt OR Suflur {v+4} or {v+6} OR Suflur, di- or poly suflur attach [S] 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 Sulfilimine, aliphatic attach [-N=S] 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 Sulfur, S=O attach [-S-] OR Sulphonate, aliphatic attach [-SO2-O] OR Sym-Triazine ring  OR Tertiary Carbon OR Tertiary-N-Hydroxy urea  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 [-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 Thiophosphamide derivative [N-P(=S)N] OR Thio-phosphorus [S=P] OR Thiosemicarbazone [=NNC(=S)N-]  OR Thiourea [-NC(=S)N-] OR Thioureido-pyrmidine [-N-CO-NS] OR Tiadiazine type [-SO-N=C-N-]  OR Tin [Sn] OR Tin, aromatic attach; divalent [Sn] OR Tin, carbon attach; divalent [Sn] OR Tin, halogen or OH attach [Sn] OR Tin, nitrogen attach [Sn] OR Tin, oxigen and aromatic 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 Urea, N and N'-diaryl subsrituted  OR Ureide [NC(=O)NC(=O)] OR Zinc [Zn] OR Zinc, suflur attach [Zn] by Organic functional groups (US EPA)

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Shiff base formation after aldehyde release AND AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters AND SN1 AND SN1 >> Nucleophilic attack after carbenium ion formation AND SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters AND SN2 AND SN2 >> Acylation AND SN2 >> Acylation >> Specific Acetate Esters AND SN2 >> Nucleophilic substitution at sp3 Carbon atom AND SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.3

Domain logical expression index: "aa"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "ab"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "ac"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Ester aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein binding by OASIS v1.3

Domain logical expression index: "ad"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates by Protein binding by OECD

Domain logical expression index: "ae"

Referential boundary: The target chemical should be classified as Amine AND Aromatic compound AND Carbonic acid derivative AND Carboxylic acid amide AND Carboxylic acid derivative AND Carboxylic acid ester AND Carboxylic acid sec. amide AND Tertiary amine AND Tertiary mixed amine by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "af"

Referential boundary: The target chemical should be classified as 1,2-aminoalcohol OR 1,2-diol OR 1,2-diphenol OR Acetal OR Acyl bromide OR Acyl chloride OR Acyl cyanide OR Acyl fluoride 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 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  OR Carbamic acid derivative OR Carbamic acid ester (uretane) OR Carbamic acid halide OR Carbodiimide OR Carbonic acid diester OR Carbonic acid ester halide OR Carbonyl compound OR Carbonyl hydrate OR Carboxylic acid 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 subst. imide OR Carboxylic acid tert. amide OR Carboxylic acid unsubst. imide OR Cation OR CO2 derivative (general) OR Cyanate OR Dialkylether OR Diarylether OR Diazonium salt OR Disulfide OR Enamine OR Enol OR Enolether OR Ether OR Guanidine 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 Iminohetarene OR Isocyanate OR Isonitrile 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 Phosphine 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 Sulfenic acid halide 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 amide ester OR Sulfuric acid derivative OR Sulfuric acid diamide OR Sulfuric acid diester OR Sulfuric acid monoester OR Tertiary alcohol OR Tertiary aliphatic amine OR Tertiary aromatic amine OR Thioacetal OR Thiocarbamic acid ester OR Thiocarbonic acid derivative OR Thiocarbonic acid diester OR Thiocarbonyl compound OR Thiocarboxylic acid OR Thiocarboxylic acid amide OR Thiocarboxylic acid derivative OR Thiocarboxylic acid ester OR Thiocyanate OR Thioether OR Thiohemiaminal OR Thiohetarene OR Thioketone OR Thiol OR Thiolactam OR Thiolactone OR Thiophosphoric acid amide OR Thiophosphoric acid derivative OR Thiophosphoric acid ester OR Thiosemicarbazone OR Thiourea OR Urea by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "ag"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Shiff base formation after aldehyde release AND AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters AND SN1 AND SN1 >> Nucleophilic attack after carbenium ion formation AND SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters AND SN2 AND SN2 >> Acylation AND SN2 >> Acylation >> Specific Acetate Esters AND SN2 >> Nucleophilic substitution at sp3 Carbon atom AND SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.3

Domain logical expression index: "ah"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "ai"

Referential boundary: The target chemical should be classified as Amide   [-C(=O)-N  or -C(=S)-N] AND Aromatic-H AND -CH2-  [linear] AND Ester   [-C(=O)-O-C] AND Methyl  [-CH3] AND Tertiary amine by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "aj"

Referential boundary: The target chemical should be classified as Aromatic-CH2 OR -CH-   [linear] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "ak"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.368

Domain logical expression index: "al"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.83

Conclusions:

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the toxicity on algae was predicted for 2,2'-[(3-acetamidophenyl)imino]diethyl diacetate (Cas no. 27059-08-1). Effect concentration i.e EC50 value was estimated to be 430.03 mg/l for Desmodesmus subspicatus for 72 hrs duration.

Executive summary:

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the toxicity on algae was predicted for 2,2'-[(3-acetamidophenyl)imino]diethyl diacetate (Cas no. 27059-08-1). Effect concentration i.e EC50 value was estimated to be 430.03 mg/l for Desmodesmus subspicatus for 72 hrs duration. It was concluded that the 2,2'-[(3-acetamidophenyl)imino]diethyl diacetate (Cas no. 27059-08-1) was likely to be not-toxic to aquatic algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

Description of key information

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the toxicity on algae was predicted for 2,2'-[(3-acetamidophenyl)imino]diethyl diacetate (Cas no. 27059-08-1). Effect concentration i.e EC50 value was estimated to be 430.03 mg/l for Desmodesmus subspicatus for 72 hrs duration. It was concluded that the 2,2'-[(3-acetamidophenyl)imino]diethyl diacetate (Cas no. 27059-08-1) was likely to be not-toxic to aquatic algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50 for freshwater algae:

430.03 mg/L

Additional information

Toxicity to aquatic algae and cyanobacteria

Four studies including predicted data from validated tools and experimental data from peer reviewed journal and authorative database for toxicity to aquatic algae endpoint of test chemical 2,2'-[(3-acetamidophenyl)imino]diethyl diacetate (CAS: 27059-08-1) with relevant read across which is close to target using log Kow as primary descriptor were summarised as follows:

 

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the toxicity on algae was predicted for 2,2'-[(3-acetamidophenyl)imino]diethyl diacetate (Cas no. 27059-08-1). Effect concentration i.e EC50 value was estimated to be 430.03 mg/l for Desmodesmus subspicatus for 72 hrs duration.

 

Similar prediction by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program suggest the EC50 value for toxicity to aquatic algae was predicted. On the basis of EPI suite, ECOSAR version 1.1, the EC50 value for toxicity to aquatic algae was predicted to be 320.34 mg/l for 2,2'-[(3-acetamidophenyl)imino]diethyl diacetate in 48 hrs.

 

Above both predicted results of target assist by experimental result of read across chemical Propyl acetate (Cas no. 109-60-4) from peer reviewed journal Environmental Science and Pollution Research; 2006 which suggests that No observable effect concentration for Scenedesmus subspicatus at (>=49 <=79) Minute(s) is 250 mg/L. On the basis of the value it can be concluded that the Propyl acetate is not toxic to aquatic environment.

 

One another read across Ethylene di(acetate (Cas no.111-55-7) from High Production Volume Information System data base; 2001 which suggestsThe 72hour NOEC for Ethylene di(acetate) was determined to be 119.86 mg/L (highest concentration tested). It can be concluded that the Ethylene di(acetate) is not toxic to aquatic environment.

 

Thus based on the all available effect concentrations which is in the range of 119.86 mg/l to 430.03 mg/l for target and read across chemicals which come to the conclusion that test substance 2,2'-[(3-acetamidophenyl)imino]diethyl diacetate (Cas no. 27059-08-1) was likely to be non-toxic to aquatic algae at environmentally relevant concentrations and can be considered to be“not classified”as per the CLP regulation.