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: | 805 | |
|---|---|---|
| Name: | 1,2,3,4,5,6-hexachlorocyclohexane | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: (1alpha.2beta.3alpha.4beta.5alpha.6beta)-1.2.3.4.5.6-Hexachloro-cyclohexane | |
| Labels: | ||
| CAS: | 319-85-7 | |
| InChi Code: | InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6- |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.36 |
experimental value |
| 3.5372 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 1.440825461 |
experimental value |
| 1.4149 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |