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: | 449 | |
|---|---|---|
| Name: | Benzaloxime-N-methylcarbamate | |
| Description: | Name does not match CAS. Structure could not be identified by the name. InChI generated from CAS. | |
| Labels: | Validation | |
| CAS: | 2426-12-2 | |
| InChi Code: | InChI=1S/C9H10N2O2/c1-10-9(12)13-11-7-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,12)/f/h10H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.8 |
experimental value |
| 1.89 |
Eq1: Best externally predictive model (Validation set) |
| 2.01 |
Eq2: Full model, including all data (Training set) |
| 1.73 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.86 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.82 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.93 |
Tab2-12: logSw and aromaticity (Validation set) |