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: | 353 | |
|---|---|---|
| Name: | Pentafluorophenyl methyl sulfone | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 651-85-4 | |
| InChi Code: | InChI=1/C7H3F5O2S/c1-15(13,14)7-5(11)3(9)2(8)4(10)6(7)12/h1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.5 |
experimental value |
| 1.3 |
Eq1: Best externally predictive model (Validation set) |
| 1.53 |
Eq2: Full model, including all data (Training set) |
| 1.68 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.88 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.72 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.91 |
Tab2-12: logSw and aromaticity (Validation set) |