Table 2.
Molecules from the quasi-Gaussian test set (Figure 2), withthe activities and structural parameters as in Table 1.
| No. |
Full Molecule: Chemical Structure |
Full Molecule: Name Formula (CASRN) |
Toxicity: TD50 Activity: A = Log[1/TD50] |
Structural Alert (SA) |
LogP: Full Molecules Structural Alert |
POL [Ǻ3]: Full Molecules Structural Alert |
Etot [kcal/mol]: Full Molecules Structural Alert |
χ[eV]: Full Molecules Structural Alert |
η[eV]: Full Molecules Structural Alert |
|---|---|---|---|---|---|---|---|---|---|
| 34. |  |
Phenacetin C10H13NO2 (62-44-2) |
1250 2.90 |
 |
0.99 −0.03 |
19.85 15.73 |
−49230.08203 −36279.96484 |
4.063315 4.1985829 |
4.307675 4.3648181 |
| 35. |  |
Dimethylvinyl chloride (DMVC) C4H7Cl (513-37-1) |
31.8 4.498 |
 |
1.51 0.45 |
9.85 4.05 |
−20725.60325 −13014.37793 |
4.32596855 5.6212095 |
4.98083445 4.2918295 |
| 36. |  |
Sulfallate C8H14ClNS2 (95-06-7) |
26.1 4.58 |
 |
2.73 0.62 |
24.79 10.21 |
−46435.69922 −16106.21777 |
4.8447835 5.093712 |
3.8753115 3.905288 |
| 37. |  |
beta-Butyrolactone C4H6O2 (3068-88-0) |
13.8 4.86 |
 |
0.17 −0.25 |
8.06 6.23 |
−26599.55273 −23148.73047 |
5.1344426 5.2020294 |
6.0826774 6.0841706 |
| 38. |  |
Vinyl Chloride C2H3Cl (75-01-4) |
6.11 5.21 |
 |
1.01 1.01 |
6.18 6.18 |
−13820.70898 −13820.70898 |
4.56666095 4.56666095 |
5.27117005 5.27117005 |
| 39. |  |
Acrylamide C3H5NO (79-06-1) |
3.75 5.43 |
 |
−0.28 0.17 |
7.52 6.17 |
−20478.92578 −16372.65625 |
4.77457395 5.4404992 |
4.91861805 5.25305085 |
| 40. |  |
Mirex C10Cl12 (2385-85-5) |
1.77 5.75 |
 |
6.41 6.41 |
38.39 38.39 |
−114919.4688 −114919.4688 |
5.27780275 5.2778028 |
5.22349725 5.22349725 |
| 41. |  |
Dimethylnitramine C2H6N2O2 (4164-28-7) |
0.547 6.26 |
 |
0.97 1.32 |
7.64 3.18 |
−28551.91406 −20856.80078 |
5.288693895 7.5671675 |
5.374516105 4.9321725 |
| 42. |  |
N-Nitrosodimethylami ne C2H6N2O (62-75-9) |
0.0959 7.02 |
 |
0.01 0.37 |
7.01 2.55 |
−21802.08203 −14202.18945 |
4.6046239 5.8565512 |
5.1639551 6.2971588 |
| 43. |  |
N-Methyl-N`-nitro-N-nitrosoguanidine (1-Methyl-3-nitro-1-nitroso-guanidine) C2H5N5O3 (70-25-7) |
0.803 6.1 |
 |
1.5 0.84 |
11.13 3.97 |
−46112.81641 −21661.2832 |
5.475207 5.8694368 |
4.654173 5.785463245 |
| 44. |  |
1-Phenyl-3,3-dimethyltriazene C8H11N3 (7227-91-0) |
2.31 5.64 |
 |
2.53 0.48 |
17.51 4.18 |
−36944.65625 −12249.66113 |
4.65555575 4.2572947 |
4.28693125 5.06465235 |
| 45. |  |
Hydrazobenzene C12H12N2 (122-66-7) |
5.59 5.25 |
 |
3.4 −0.65 |
22.8 2.83 |
−44481.07422 −8164.909668 |
3.65518885 4.5593574 |
3.99645815 5.0568536 |
| 46. |  |
1'-Acetoxysafrole C12H12O4 (34627-78-6) |
25 4.6 |
 |
−0.11 1.28 |
22.47 3.98 |
−64108.48047 −12920.42871 |
4.516422835 4.5472153 |
4.517086165 4.91445575 |
| 47. |  |
o-Nitrosotoluene C7H7NO (611-23-4) |
50.7 4.29 |
 |
2.29 1.82 |
13.48 11.65 |
−32074.53516 −28624.52734 |
5.20234765 5.2781928 |
4.40152935 4.43740625 |
| 48. |  |
p-Nitrosodiphenyl amine C12H10N2O (156-10-5) |
201 3.7 |
 |
3.07 1.82 |
22.66 11.65 |
−50526.36328 −28624.52734 |
4.57337225 5.2781928 |
3.74357475 4.43740625 |
| 49. |  |
1,4-Dichlorobenzene (p-dichlorobenzene) C6H4Cl2 (106-46-7) |
644 3.19 |
 |
3.08 3.08 |
14.29 14.29 |
−32415.54297 −32415.54297 |
4.73892295 4.73892295 |
4.49613405 4.49613405 |