Table 1.
Toxicity data of the single chemicals.
| No. | Single Chemicals | CAS | −logEC50 (mol/L) | Residual | |
|---|---|---|---|---|---|
| Experimental | Predicted | ||||
| 1# | Acetaldehyde | 75-07-0 | 2.36 | 3.177 | 0.817 |
| 2# | Propanal | 123-38-6 | 2.72 | 3.212 | 0.492 |
| 3# | Butyraldehyde | 123-72-8 | 3.25 | 3.224 | −0.0265 |
| 4# | Valeraldehyde | 110-62-3 | 3.27 | 3.628 | 0.358 |
| 5# | Benzaldehyde | 100-52-7 | 3.43 | 4.552 | 1.122 |
| 6# | p-Nitrobenzaldehyde | 555-16-8 | 4.28 | 3.634 | −0.646 |
| 7# | p-Terephthaldehyde | 623-27-8 | 4.07 | 4.880 | 0.810 |
| 8# | p-Chlorobenzaldehyde | 104-88-1 | 3.97 | 3.876 | −0.094 |
| 9# | p-Bromobenzaldehyde | 1122-91-4 | 4.3 | 3.861 | −0.437 |
| 10# | p-Hydroxybenzaldehyde | 123-08-0 | 4.54 | 3.777 | −0.763 |
| 11# | p-Methyl benzaldehyde | 104-87-0 | 3.82 | 4.030 | 0.210 |
| 12# | p-Methoxybenzaldehyde | 123-11-5 | 4.03 | 3.985 | −0.0448 |
| 13# | p-Dimethylaminobenzaldehyde | 100-10-7 | 5.4 | 4.622 | −0.778 |
| 14# | Malononitrile | 109-77-3 | 2.55 | 1.783 | −0.767 |
| 15# | Glycolonitrile | 107-16-4 | 2.98 | 2.141 | −0.839 |
| 16# | α-Hydroxyisobutyronitrile | 75-86-5 | 3.61 | 3.834 | 0.227 |
| 17# | Allyl cyanide | 109-75-1 | 2.06 | 1.507 | −0.553 |
| 18# | Benzonitrile | 100-47-0 | 3.48 | 3.456 | −0.0237 |
| 19# | Benzyl cyanide | 140-29-4 | 4.23 | 2.963 | −1.267 |
| 20# | Acetonitrile | 1975-5-8 | 0.75 | 2.023 | 1.273 |
| 21# | Acrylonitrile | 107-13-1 | 1.51 | 1.467 | −0.0414 |
| 22# | Succinonitrile | 110-61-2 | 0.36 | 2.401 | 2.042 |
| 23# | Phthalonitrile | 91-15-6 | 3.51 | 2.622 | −0.888 |
| 24# | Lactonitrile | 78-97-7 | 2.01 | 2.440 | 0.430 |
| 25# | Atrazine | 1912-24-9 | 6.68 | 7.543 | 0863 |
| 26# | Prometryn | 7287-19-6 | 8.07 | 6.457 | −1.613 |
| 27# | Simetryn | 1014-70-6 | 6.29 | 5.565 | −0.725 |
| 28# | Prometone | 1610-18-0 | 8.99 | 7.801 | −1.182 |
| 29# | Simazine | 122-34-9 | 5.43 | 6.892 | 1.462 |
| 30# | Metribuzin | 21087-64-9 | 5.7 | 6.873 | 1.173 |
| 31# | Cyanazine | 21725-46-2 | 6.61 | 6.631 | 0.0212 |
| 32# | Terbutryn | 886-50-0 | 7.95 | 6.131 | −1.819 |
| 33# | Terbutylazine | 5915-41-3 | 6.93 | 8.225 | 1.295 |
| 34# | Ametryn | 834-12-8 | 6.56 | 5.516 | −1.044 |
| 35# | Diuron | 330-54-1 | 7.72 | 6.065 | −1.655 |
| 36# | Chlorotoluron | 15545-48-9 | 8.4 | 5.898 | −2.502 |
| 37# | Monolinuron | 1746-81-2 | 7.33 | 6.384 | −0.946 |
| 38# | Monuron | 150-68-5 | 6.3 | 6.254 | −0.0460 |
| 39# | Methabenzthiazuron | 18691-97-9 | 7.02 | 6.022 | −0.998 |
| 40# | Isoproturon | 34123-59-6 | 7.18 | 6.554 | −0.627 |
| 41# | Fenuron | 101-42-8 | 7.33 | 6.665 | −0.665 |
| 42# | Ethametsulfuron | 111353-84-5 | 4.13 | 6.302 | 2.172 |
| 43# | Chlorsulfuron | 64902-72-3 | 6.42 | 6.337 | −0.0833 |
| 44# | Metsulfuron | 79510-48-8 | 6.29 | 6.245 | −0.0447 |
| 45# | Sulfamethazine | 57-68-1 | 4.08 | 5.506 | 1.426 |
| 46# | Sulfapyridine | 144-83-2 | 3.84 | 3.407 | −0.433 |
| 47# | Sulfamethoxazole | 723-46-6 | 4.45 | 4.511 | 0.0609 |
| 48# | Sulfadiazine | 68-35-9 | 4.5 | 5.021 | 0.521 |
| 49# | Sulfisoxazole | 127-69-5 | 4.43 | 5.506 | 1.076 |
| 50# | Sulfamonomethoxine | 1220-83-3 | 5.05 | 4.535 | −0.515 |
| 51# | Sulfachloropyridazine | 80-32-0 | 4.78 | 5.117 | 0.337 |
| 52# | Sulfachinoxalin | 59-40-5 | 4.53 | 5.203 | 0.673 |
| 53# | Sulfamethoxydiazine | 651-06-9 | 4.41 | 5.050 | 0.640 |
| 54# | Sulfamethoxypyridazine | 80-35-3 | 4.36 | 4.934 | 0.579 |
| 55# | Trimethoprim | 738-70-5 | 3.22 | 5.209 | 1.989 |