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: | 544 | |
|---|---|---|
| Name: | Bentazon | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 25057-89-0 | |
| InChi Code: | InChI=1/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.5 |
experimental value |
| 1.9 |
Eq1: Best externally predictive model (Validation set) |
| 2.03 |
Eq2: Full model, including all data (Training set) |
| 2.54 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.29 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.5 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.27 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0023901 | US EPA CompTox Dashboard |