Table 7. TOPKAT-Based Aerobic Biodegradability (AB) and Developmental Toxicity Potential (DTP) Data for Pyrroles/Chloropyrroles Showing Calculated Probability and Discriminant Score.
| AB |
DTP |
|||
|---|---|---|---|---|
| molecule | calculated probability | discriminant score | calculated probability | discriminant score |
| 2,3,4,5-C4Py | 0.161 | –8.578 | 0.453 | –2.673 |
| 2,3,4-C3Py | 0.142 | –9.383 | 0.467 | –2.249 |
| 2,3,5-C3Py | 0.133 | –9.828 | 0.431 | –3.371 |
| 2,3-C2Py | 0.135 | –9.741 | 0.433 | –3.300 |
| 2,4-C2Py | 0.138 | –9.574 | 0.466 | –2.273 |
| 2,5-C2Py | 0.209 | –6.861 | 0.435 | –3.245 |
| 2-CPy | 0.217 | –6.608 | 0.407 | –4.178 |
| 3,4-C2Py | 0.203 | –7.069 | 0.515 | –0.882 |
| 3-CPy | 0.210 | –6.817 | 0.525 | –0.609 |
| pyrrole | 0.463 | –0.578 | 0.484 | –1.740 |