Table 2.
The molecules belonging to the quasi-Gaussian test set, as illustrated in Figure 2, with the same type of activity and structural parameters as those reported in Table 1.
| No. | Chemical Compound | Formula | CASRN | TD50_Rat(a) | A(b) | logP | POL | Etot |
|---|---|---|---|---|---|---|---|---|
| 34 | Phenacetin | C10H13NO2 | 62-44-2 | 1250 | 2.90 | 0.99 | 19.85 | -49230.08203 |
| 35 | Dimethylvinyl chloride (DMVC) | C4H7Cl | 513-37-1 | 31.8 | 4.498 | 1.51 | 9.85 | -20725.60325 |
| 36 | Sulfallate | C8H14ClNS2 | 95-06-7 | 26.1 | 4.58 | 2.73 | 24.79 | -46435.69922 |
| 37 | beta-Butyrolactone | C4H6O2 | 3068-88-0 | 13.8 | 4.86 | 0.17 | 8.06 | -26599.55273 |
| 38 | Vinyl Chloride | C2H3Cl | 75-01-4 | 6.11 | 5.21 | 1.01 | 6.18 | -13820.70898 |
| 39 | Acrylamide | C3H5NO | 79-06-1 | 3.75 | 5.43 | -0.28 | 7.52 | -20478.92578 |
| 40 | Mirex | C10Cl12 | 2385-85-5 | 1.77 | 5.75 | 6.41 | 38.39 | -114919.4688 |
| 41 | Dimethylnitramine | C2H6N2O2 | 4164-28-7 | 0.547 | 6.26 | 0.97 | 7.64 | -28551.91406 |
| 42 | N-Nitrosodimethylamine | C2H6N2O | 62-75-9 | 0.0959 | 7.02 | 0.01 | 7.01 | -21802.08203 |
| 43 | N-Methyl-N'-nitro-N-nitrosoguanidine | C2H5N5O3 | 70-25-7 | 0.803 | 6.1 | 1.5 | 11.13 | -46112.81641 |
| 44 | 1-Phenyl-3,3-dimethyltriazene | C8H11N3 | 7227-91-0 | 2.31 | 5.64 | 2.53 | 17.51 | -36944.65625 |
| 45 | Michler's ketone | C17H20N2O | 90-94-8 | 5.64 | 5.25 | 3.4 | 22.8 | -44481.07422 |
| 46 | 1'-Acetoxysafrole | C12H12 O4 | 34627-78-6 | 25 | 4.6 | -0.11 | 22.47 | -64108.48047 |
| 47 | o-Nitrosotoluene | C7H7NO | 611-23-4 | 50.7 | 4.29 | 2.29 | 13.48 | -32074.53516 |
| 48 | p-Nitrosodiphenylamine | C12H10 N2O | 156-10-5 | 201 | 3.7 | 3.07 | 22.66 | -50526.36328 |
| 49 | 1,4-Dichlorobenzene (p-dichlorobenzene) | C6H4Cl2 | 106-46-7 | 644 | 3.19 | 3.08 | 14.29 | -32415.54297 |
(a) in [mg/kg body wt/day]; (b) computed as Log[1/TD50]