Table 6 The structural diversity of CAESAR dataset of 805 chemicals by presence of specific structural alerts (SAs) extracted from ToxTree program.
Structural Alert (SA) | Number of chemicals |
|---|---|
SA_2: alkyl (C<5) or benzyl ester of sulphonic or phosphonic acid | 4 |
SA_3: N-methylol derivatives | 2 |
SA_4: Monohaloalkene | 5 |
SA_5: S or N mustard | 7 |
SA_6 Propiolactones or propiosultones | 0 |
SA_7:Epoxides and aziridines | 22 |
SA_8: Aliphatic halogens | 47 |
SA_9: Alkyl nitrite | 1 |
SA_10: a, b unsaturated carbonyls | 0 |
SA_11: Simple aldehyde | 4 |
SA_12: Quinones | 22 |
SA_13: Hydrazine | 32 |
SA_14: Aliphatic azo and azoxy | 7 |
SA_15: isocyanate and isothiocyanategroups | 4 |
SA_16: alkyl carbamate and thiocarbamate | 5 |
SA_17: Thiocarbonyl | 18 |
SA_18: Polycyclic Aromatic Hydrocarbons | 12 |
SA_19: Heterocyclic Polycyclic Aromatic Hydrocarbons | 5 |
SA_20: (Poly) Halogenated Cycloalkanes | 9 |
SA_21: alkyl and aryl N-nitroso groups | 107 |
SA_22: azide and triazene groups | 3 |
SA_23: aliphatic N-nitro group | 1 |
SA_24: a, b unsaturated aliphatic alkoxy group | 1 |
SA_25: aromatic nitroso group | 4 |
SA_26: aromatic ring N-oxide | 1 |
SA_27: Nitro-aromatic | 75 |
SA_28: primary aromatic amine, hydroxyl amine and its derived esters | 52 |
SA_28bis: Aromatic mono- and dialkylamine | 7 |
SA_28ter: aromatic N-acyl amine | 17 |
SA_29: Aromatic diazo | 4 |
SA_30: Coumarins and Furocoumarins | 8 |
SA_31a: Halogenated benzene | 16 |
SA_31b: Halogenated PAH | 7 |
SA_31c: Halogenated dibenzodioxins | 2 |