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: | 604 | |
|---|---|---|
| Name: | Triclopyr | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 55335-06-3 | |
| InChi Code: | InChI=1/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)/f/h12H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.6 |
experimental value |
| 2.54 |
Eq1: Best externally predictive model (Validation set) |
| 2.7 |
Eq2: Full model, including all data (Training set) |
| 2.38 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.32 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.4 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.35 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0032497 | US EPA CompTox Dashboard |