Toropov, A. A.; Benfenati, E. QSAR models of quail dietary toxicity based on the graph of atomic orbitals. Bioorg. Med. Chem. Lett. 2006, 16, 1941–1943.
Compound
| ID: | Va_14 | |
|---|---|---|
| Name: | 2,4-D Isooctyl Ester | |
| Description: | ||
| Labels: | ||
| CAS: | 25168-26-7 | |
| InChi Code: | InChI=1S/C16H22Cl2O3/c1-12(2)6-4-3-5-9-20-16(19)11-21-15-8-7-13(17)10-14(15)18/h7-8,10,12H,3-6,9,11H2,1-2H3 |
Properties
pLC50: Quail dietary toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| -1.3337 |
experimental value |
| -1.48627 |
Eq.3: Model for pesticides (Validation set) |