Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.
Compound
| ID: | 580 | |
|---|---|---|
| Name: | 2,4,2'-Trichlorobiphenyl | |
| Description: | ||
| Labels: | Training | |
| CAS: | 37680-66-3 | |
| InChi Code: | InChI=1/C12H7Cl3/c13-8-5-6-10(12(15)7-8)9-3-1-2-4-11(9)14/h1-7H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.8 |
experimental value |
| 4.19 |
Eq1: Best externally predictive model (Training set) |
| 4.2 |
Eq2: Full model, including all data (Training set) |
| 4.35 |
Tab2-9: Correlation with logKow (Training set) |
| 4.36 |
Tab2-10: Correlation with logSw (Training set) |
| 4.52 |
Tab2-11: logKow and aromaticity (Training set) |
| 4.47 |
Tab2-12: logSw and aromaticity (Training set) |