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: | 566 | |
|---|---|---|
| Name: | (1R,2R,3R,6S,7S,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1³,⁶.0²,⁷]dodeca-4,9-diene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Aldrin | |
| Labels: | ||
| CAS: | 309-00-2 | |
| InChi Code: | InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11- |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.4 |
experimental value |
| 4.2501 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| 2.35948 |
experimental value |
| 3.1142 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 1.365825461 |
experimental value |
| 2.2102 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |