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Administrative data

Key value for chemical safety assessment

Genetic toxicity in vitro

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for Acetamide, N-(3-(bis(2-(acetyloxy)ethyl)amino)phenyl)- (IUPAC name: 2,2'-[(3-acetamidophenyl)imino]diethyl diacetate). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. Acetamide, N-(3-(bis(2-(acetyloxy)ethyl)amino)phenyl)- was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.

Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.

Link to relevant study records
Reference
Endpoint:
in vitro gene mutation study in bacteria
Remarks:
Type of genotoxicity: gene mutation
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 the supporting QMRF report has been attached
Reference:
Composition 1
Qualifier:
according to
Guideline:
other: Refer below principle
Principles of method if other than guideline:
Prediction, 2017 is done usong OECD QSAR Toolbox version 3.3
GLP compliance:
not specified
Type of assay:
bacterial reverse mutation assay
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of the test material: Acetamide, N-(3-(bis(2-(acetyloxy)ethyl)amino)phenyl)-
- IUPAC name: 2,2'-[(3-acetamidophenyl)imino]diethyl diacetate
- Molecular formula: C16H22N2O5
- Molecular weight: 322.359 g/mol
- Substance type: Organic
- Smiles: O=C(OCCN(c1cccc(NC(=O)C)c1)CCOC(=O)C)C
Target gene:
Histidine
Species / strain:
S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
Details on mammalian cell lines (if applicable):
Not applicable
Additional strain characteristics:
not specified
Cytokinesis block (if used):
No data
Metabolic activation:
with
Metabolic activation system:
S9 metabolic activation system
Test concentrations with justification for top dose:
No data
Vehicle:
No data
Negative controls:
not specified
Solvent controls:
not specified
True negative controls:
not specified
Positive controls:
not specified
Positive control substance:
not specified
Details on test system and conditions:
No data
Rationale for test conditions:
No data
Evaluation criteria:
Prediction is done considering a dose dependent increase in the number of revertants/plate
Statistics:
No data
Species / strain:
other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
Metabolic activation:
not specified
Genotoxicity:
negative
Cytotoxicity:
not specified
Vehicle controls valid:
not specified
Negative controls valid:
not specified
Positive controls valid:
not specified
Additional information on results:
No data

The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
Estimation method: Takes highest mode value from the 6 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 ("ah" and "ai" )  )

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"

Similarity boundary:Target: CC(=O)Nc1cccc(N(CCOC(C)=O)CCOC(C)=O)c1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "ah"

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

Domain logical expression index: "ai"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.79

Conclusions:
Acetamide, N-(3-(bis(2-(acetyloxy)ethyl)amino)phenyl)- was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for Acetamide, N-(3-(bis(2-(acetyloxy)ethyl)amino)phenyl)- (IUPAC name: 2,2'-[(3-acetamidophenyl)imino]diethyl diacetate). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. Acetamide, N-(3-(bis(2-(acetyloxy)ethyl)amino)phenyl)- was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.

Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (negative)

Genetic toxicity in vivo

Endpoint conclusion
Endpoint conclusion:
no study available

Additional information

Gene mutation in vitro:

Prediction model based estimation for the target chemical and data from read across chemicals have been reviewed to determine the mutagenic nature of Acetamide, N-(3-(bis(2-(acetyloxy)ethyl)amino)phenyl)-. The summary is as mentioned below:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for Acetamide, N-(3-(bis(2-(acetyloxy)ethyl)amino)phenyl)- (IUPAC name: 2,2'-[(3-acetamidophenyl)imino]diethyl diacetate). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. Acetamide, N-(3-(bis(2-(acetyloxy)ethyl)amino)phenyl)- was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.

Zeiger et al (Environmental and Molecular Mutagenesis, 1992) performed gene mutation toxicity study to determine the mutagenic nature of structurally and functionally similar read across chemical. The study was performed using Salmonella typhimurium strains TA97, TA98, TA100, TA1535 and TA1537 in the presence and absence of S9 metabolic activation system. The chemical was dissolved in DMSO as solvent and used at dose levels 0, 100, 333, 1000, 3333 or 10000 µg/plate by the preincubation method. The doses were selected on the basis of preliminary dose range finding study and concurrent solvent and positive controls were included in the study. Ethyl acetate did not induce mutation in Salmonella typhimurium TA97, TA98, TA100, TA1535 and TA1537 in the presence and absence of S9 metabolic activation system and hence is not likely to classify as a gene mutant in vitro.

In a study for structurally and functionally similar read across chemical by Garrigue et al (Mutation research, 2006), gene mutation toxicity study was performed to determine the mutagenic nature of N,N- diacetyl-para-phenylenediamine (RA CAS no 140 -50 -1; IUPAC name: N-(4-acetamidophenyl)acetamide). The study was performed using Salmonella typhimurium strains TA98, TA100, TA1535, TA1537 and TA102 in the absence of S9 metabolic activation system. The chemical was dissolved in DMSO as solvent and used at dose levels 1.6 to 5000 µg/plate in experiment 1 by the plate incorporation method and at a narrow dose range of 156.3 – 5000 µg/plate in experiment 2 by the preincubation method. Concurrent solvent and positive control chemicals were also included in the study. N,N- diacetyl-para-phenylenediamine did not induce mutation in Salmonella typhimurium TA98, TA100, TA1535, TA1537 and TA102 in the absence of S9 metabolic activation system and hence is not likely to classify as a gene mutant in vitro.

Based on the data available for the target chemical and its read across, Acetamide, N-(3-(bis(2-(acetyloxy)ethyl)amino)phenyl)- does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.

Justification for classification or non-classification

Based on the data available for the target chemical and its read across, Acetamide, N-(3-(bis(2-(acetyloxy)ethyl)amino)phenyl)- (CAS no 27059 -08 -1) does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.