Figure 2.

Calculated δ_p components versus reference (experimental or previously calculated) data for compounds in the training set (dark circles), test set (light circles), and out of the AD (white squares). Main deviations from reference values are for formamide (A), butyrolactone (B), picric acid (C), 4-nitrophenol (D), (Z)-1,2,3-trichloro-1-propene (E), butadiene diepoxide (F), triethanolamine (G), phthalic anhydride (H), 2(5H)-furanone (J), succinic anhydride (K), biuret (L), fumaronitrile (M), 2-chloroacetamide and acrylamide (N), TNT and propionamide (O), N-acetylcaprolactam (P), diacetyl (Q), and hexamethylene tetramine (R).