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: | 625 | |
|---|---|---|
| Name: | 4-Chlorobenzaloxime-N-methylcarbamate | |
| Description: | SciFinder: Benzaldehyde, 4-chloro-, O-[(methylamino)carbonyl]oxime. Name does not match CAS. Structure could not be identified by the name. InChI generated from CAS. | |
| Labels: | Training | |
| CAS: | 71059-53-5 | |
| InChi Code: | InChI=1/C9H9ClN2O2/c1-11-9(13)14-12-6-7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,13)/b12-6+/f/h11H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2 |
experimental value |
| 2.23 |
Eq1: Best externally predictive model (Training set) |
| 2.34 |
Eq2: Full model, including all data (Training set) |
| 2.22 |
Tab2-9: Correlation with logKow (Training set) |
| 2.33 |
Tab2-10: Correlation with logSw (Training set) |
| 2.25 |
Tab2-11: logKow and aromaticity (Training set) |
| 2.35 |
Tab2-12: logSw and aromaticity (Training set) |