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: | 946 | |
|---|---|---|
| Name: | diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxyphosphorane | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Chlorpyrifos | |
| Labels: | ||
| CAS: | 2921-88-2 | |
| InChi Code: | InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 6.04 |
experimental value |
| 4.7579 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.92 |
experimental value |
| 3.666 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.772825461 |
experimental value |
| 0.2531 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |