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: | 381 | |
|---|---|---|
| Name: | Stirofos | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 961-11-5 | |
| InChi Code: | InChI=1/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5+ |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.1 |
experimental value |
| 3.06 |
Eq1: Best externally predictive model (Validation set) |
| 3.16 |
Eq2: Full model, including all data (Training set) |
| 2.99 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.21 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.89 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.12 |
Tab2-12: logSw and aromaticity (Validation set) |