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: | 564 | |
|---|---|---|
| Name: | Fluchloralin | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 33245-39-5 | |
| InChi Code: | InChI=1/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.6 |
experimental value |
| 2.52 |
Eq1: Best externally predictive model (Validation set) |
| 2.69 |
Eq2: Full model, including all data (Training set) |
| 3.72 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.81 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.53 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.66 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9032614 | US EPA CompTox Dashboard |