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: | 540 | |
|---|---|---|
| Name: | Butachlor | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 23184-66-9 | |
| InChi Code: | InChI=1/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.1 |
experimental value |
| 3.27 |
Eq1: Best externally predictive model (Validation set) |
| 3.26 |
Eq2: Full model, including all data (Training set) |
| 3.59 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.03 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.43 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.94 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3034402 | US EPA CompTox Dashboard |