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: | 64 | |
|---|---|---|
| Name: | [(6-chloro-3-phenylpyridazin-4-yl)oxy](octylsulfanyl)methanone | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Pyridate | |
| Labels: | ||
| CAS: | 55512-33-9 | |
| InChi Code: | InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 |
Properties
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.66 |
experimental value |
| 5.0085 |
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 |
|---|---|
| 5.5 |
experimental value |
| 6.1167 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |