Dataset Paper

Rodent Carcinogenicity Dataset

Table 1

A list of 33 SAs for carcinogenicity extracted from Toxtree with number of chemicals in carcinogenicity dataset.

Structural Alert (SA)Number of Chemicals

SA2: alkyl (C < 5) or benzyl ester of sulphonic or phosphonic acid4
SA3: N-methylol derivatives2
SA4: monohaloalkene5
SA5: S or N mustard7
SA6: propiolactones or propiosultones0
SA7: epoxides and aziridines22
SA8: aliphatic halogens47
SA9: alkyl nitrite1
SA10: a, b unsaturated carbonyls0
SA11: simple aldehyde4
SA12: quinones22
SA13: hydrazine32
SA14: aliphatic azo and azoxy7
SA15: isocyanate and isothiocyanate groups4
SA16: alkyl carbamate and thiocarbamate5
SA17: thiocarbonyl18
SA18: polycyclic aromatic hydrocarbons12
SA19: heterocyclic polycyclic aromatic hydrocarbons5
SA20: (poly)halogenated cycloalkanes9
SA21: alkyl and aryl N-nitroso groups107
SA22: azide and triazene groups3
SA23: aliphatic N-nitro group1
SA24: a, b unsaturated aliphatic alkoxy group1
SA25: aromatic nitroso group4
SA26: aromatic ring N-oxide1
SA27: nitroaromatic75
SA28: primary aromatic amine, hydroxyl amine, and its derived esters52
SA28bis: aromatic mono- and dialkylamine7
SA28ter: aromatic N-acyl amine17
SA29: aromatic diazo4
SA30: coumarins and furocoumarins8
SA31a: halogenated benzene16
SA31b: halogenated PAH7
SA31c: halogenated dibenzodioxins2