Table 3:
Number of molecules that are susceptible to the hydrolysis schemes within the library for A) 636 pesticides regulated under FIFRA and B) 32,583 chemicals used in the prediction set of the CERRAP project.
| Hydrolysis Scheme | FIFRA | CERRAP |
|---|---|---|
| Carboxylic Acid Ester Hydrolysis | 121 | 4423 |
| OP Triester Hydrolysis 1 (Base-Catalyzed) | 56 | 334 |
| OP Triester Hydrolysis 2 (Neutral or Acid-Catalyzed) | 56 | 306 |
| Amide Hydrolysis | 44 | 2683 |
| Carbamate Hydrolysis | 31 | 270 |
| Nitrile Hydrolysis | 30 | 851 |
| Halogenated Aliphatics: Nucleophilic Substitution w/ no adjacent X | 29 | 871 |
| Halogenated Aliphatics: Nucleophilic Substitution w/ geminal X | 28 | 488 |
| Halogenated Aliphatics: Elimination | 22 | 602 |
| Lactam Hydrolysis | 18 | 1100 |
| Sulfonylurea Hydrolysis | 18 | 90 |
| Urea Hydrolysis | 17 | 300 |
| Lactone Hydrolysis | 16 | 673 |
| Imide Hydrolysis | 14 | 598 |
| Halogenated Aliphatics: Nucleophilic Substitution w/ vicinal X | 11 | 183 |
| Thiocarbamate Hydrolysis | 11 | 39 |
| Epoxide Hydrolysis | 9 | 279 |
| N-S Cleavage | 3 | 18 |
| Anhydride Hydrolysis | 1 | 36 |
| Cyclic Urea Hydrolysis | 1 | 66 |
| Acid Halide Hydrolysis | 0 | 173 |
| Carbonate Hydrolysis | 0 | 61 |
| Dehydration of Geminal Diols | 0 | 26 |
| Cyclic Carbonate Hydrolysis | 0 | 6 |