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: | 288 | |
|---|---|---|
| Name: | decachloropentacyclo[5.3.0.0²,⁶.0³,⁹.0⁴,⁸]decan-5-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Chlordecone | |
| Labels: | ||
| CAS: | 143-50-0 | |
| InChi Code: | InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/t2-,3+,4-,5+,6+,7-,8+,9- |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.2 |
experimental value |
| 3.7224 |
Tab2.Model_2: logKoc (Training set) |
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -1.89 |
experimental value |
| -2.2082 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |