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: | 417 | |
|---|---|---|
| Name: | 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: DDE | |
| Labels: | ||
| CAS: | 72-55-9 | |
| InChi Code: | InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.76 |
experimental value |
| 4.8771 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| 3.7764 |
experimental value |
| 3.0492 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 1.705825461 |
experimental value |
| 2.1038 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |