Table 1.
The molecules listed with their effect on rat TD50 activity [28] and the semi-empirical PM3 (Hyperchem [29]) computed structural parameters of hydrophobicity (LogP), polarizability (POL, in Å3) and total optimized energy (Etot, in kcal/mol) belonging to the Gaussian training set illustrated in Figure 2.
| No. | Chemical Compound | Formula | CASRN | TD50_Rat(a) | A(b) | logP | POL | Etot |
|---|---|---|---|---|---|---|---|---|
| 1 | 3,3'-Dimethoxy-4,4'-biphenylene diisocyanate | C16H12N2O4 | 91-93-0 | 1630 | 2.79 | 2.07 | 30.03 | -82478.58594 |
| 2 | Chrysazin (Danthron) | C14H8O4 | 117-10-2 | 245 | 3.61 | 1.87 | 24.44 | -68162.28125 |
| 3 | Acetaldehyde | C2H4O | 75-07-0 | 153 | 3.82 | -0.58 | 4.53 | -13662.00781 |
| 4 | Allyl isothiocyanate | C4H5NS | 57-06-7 | 96 | 4.02 | 1.17 | 11.74 | -20700.27344 |
| 5 | Isobutyl nitrite | C4H9NO2 | 542-56-3 | 54.1 | 4.27 | 1.63 | 9.96 | -31363 |
| 6 | Urethane | C3H7NO2 | 51-79-6 | 41.3 | 4.38 | -0.06 | 8.35 | -27989.58203 |
| 7 | Ethylene oxide | C2H4O | 75-21-8 | 21.3 | 4.67 | -0.16 | 4.31 | -13626.54297 |
| 8 | Hexa(hydroxymethyl)melamine | C9H18N6O6 | 531-18-0 | 10.2 | 4.99 | 1.96 | 27.19 | -108827.0859 |
| 9 | 1,2-Dichloroethane | C2H4Cl2 | 107-06-2 | 8.04 | 5.09 | 1.59 | 8.3 | -21506.41406 |
| 10 | Tris(2,3-dibromopropyl) phosphate | C9H15Br6O4P | 126-72-7 | 3.83 | 5.42 | 5.37 | 35.91 | -108827.0859 |
| 11 | Beta-Propiolactone | C3H4O2 | 57-57-8 | 1.46 | 5.84 | -0.25 | 6.23 | -23148.73047 |
| 12 | Chlorambucil | C14H19Cl2NO2 | 305-03-3 | 0.896 | 6.048 | 4.14 | 31.04 | -76933.42969 |
| 13 | Azaserine | C5H7N3O4 | 115-02-6 | 0.793 | 6.10 | -1.03 | 14.25 | -54439.625 |
| 14 | Dacarbazine | C6H10N6O | 4342-03-4 | 0.71 | 6.15 | -0.92 | 17.95 | -49126.58594 |
| 15 | Thiotepa (Tris(aziridinyl)-phosphine sulfide) | C6H12N3PS | 52-24-4 | 0.164 | 6.789 | 0.54 | 17.63 | -38905.46484 |
| 16 | Aflatoxin-B1 | C17H12O6 | 1162-65-8 | 0.0032 | 8.49 | 0.99 | 29.86 | -91307.82331 |
| 17 | 2,3,7,8-Tetrachlorodibenzo-p-dioxin | C12H4 Cl4 O2 | 1746-01-6 | 0.0000457 | 10.34 | 4.93 | 28.31 | -76933.75 |
| 18 | Aflatoxicol | C17H14O6 | 29611-03-8 | 0.00247 | 8.61 | 0.46 | 30.41 | -91979.58594 |
| 19 | 1-(2-Hydroxyethyl)-1-nitrosourea | C3H7N3O3 | 13743-07-2 | 0.244 | 6.61 | -0.95 | 10.92 | -42184.19141 |
| 20 | N'-Nitrosonornicotine-1-N-oxide | C9H11N3O2 | 78246-24-9 | 0.876 | 6.06 | 0.25 | 19.48 | -53174.95313 |
| 21 | Benzo(a)pyrene | C20H12 | 50-32-8 | 0.956 | 6.02 | 5.37 | 36.04 | -58881.02734 |
| 22 | 2-Acetylaminofluorene | C15H13NO | 53-96-3 | 1.22 | 5.91 | 2.61 | 26.26 | -56110.60547 |
| 23 | 1,2-Dibromoethane | C2H4Br2 | 106-93-4 | 1.52 | 5.82 | 1.71 | 9.7 | -28203.0625 |
| 24 | Hydrazobenzene | C12H12N2 | 122-66-7 | 5.59 | 5.25 | 3.8 | 19.85 | -67801.28125 |
| 25 | Ethylene thiourea (ETU) | C3H6N2S | 96-45-7 | 8.13 | 5.09 | 0.33 | 11.45 | -22095.42578 |
| 26 | Thioacetamide | C2H5NS | 62-55-5 | 11.5 | 4.94 | -0.21 | 9.04 | -15263.96289 |
| 27 | o-Nitroanisole | C7H7NO3 | 91-23-6 | 15.6 | 4.81 | -0.18 | 14.75 | -45613.03906 |
| 28 | 2-Aminodipyrido[1,2-a:3',2'-d]imidazole | C10H8N4 | 67730-10-3 | 42.3 | 4.37 | 2.35 | 20.73 | -45103.06641 |
| 29 | Dichlorodiphenyltrichloroethane (DDT) | C14H9Cl5 | 50-29-3 | 84.7 | 4.07 | 6.39 | 33.4 | -77956.60156 |
| 30 | p-Cresidine | C8H11NO | 120-71-8 | 98 | 4.01 | 1.48 | 16.09 | -36280.75391 |
| 31 | Ethyl 2-(4-chlorophenoxy)-2-methylpropionate | C12H15ClO3 | 637-07-0 | 169 | 3.77 | 2.97 | 24.73 | -65740.6875 |
| 32 | Vinyl acetate | C4H6O2 | 108-05-4 | 341 | 3.47 | -0.01 | 8.65 | -26598.12305 |
| 33 | Salicylazosulfapyridine | C18H14N4O5S | 599-79-1 | 1590 | 2.799 | 4.54 | 36.79 | -107222.1719 |
(a) in [mg/kg body wt/day]; (b) computed as Log[1/TD50]