Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 90 | |
|---|---|---|
| Name: | 2-chloro-5-{[2-(nitroamino)-4,5-dihydro-1H-imidazol-1-yl]methyl}pyridine | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Imidacloprid The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 138261-41-3 | |
| InChi Code: | InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) |
Properties
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.48 |
experimental value |
| 3.5156 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.08 |
experimental value |
| 3.7123 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |