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: | 616 | |
|---|---|---|
| Name: | Chlorosulfuron | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 64902-72-3 | |
| InChi Code: | InChI=1/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)/f/h16,18H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.6 |
experimental value |
| 2.14 |
Eq1: Best externally predictive model (Validation set) |
| 2.37 |
Eq2: Full model, including all data (Training set) |
| 2.13 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.33 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.23 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.44 |
Tab2-12: logSw and aromaticity (Validation set) |