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: | 387 | |
|---|---|---|
| Name: | Cycloate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 1134-23-2 | |
| InChi Code: | InChI=1/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.5 |
experimental value |
| 2.37 |
Eq1: Best externally predictive model (Validation set) |
| 2.39 |
Eq2: Full model, including all data (Training set) |
| 3.35 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.72 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.32 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.72 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6032356 | US EPA CompTox Dashboard |