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: | 13 | |
|---|---|---|
| Name: | Diethylstilbestrol | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 56-53-1 | |
| InChi Code: | InChI=1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.1 |
experimental value |
| 3.98 |
Eq1: Best externally predictive model (Validation set) |
| 3.94 |
Eq2: Full model, including all data (Training set) |
| 3.95 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.19 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.99 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.25 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3020465 | US EPA CompTox Dashboard |