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: | 543 | |
|---|---|---|
| Name: | 1,4-diethyl (2R)-2-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}butanedioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Malathion | |
| Labels: | ||
| CAS: | 121-75-5 | |
| InChi Code: | InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/t8-/m1/s1 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.37 |
experimental value |
| 4.6832 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.68 |
experimental value |
| 2.1721 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -2.17322 |
experimental value |
| -0.107 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.290825461 |
experimental value |
| -0.9615 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |