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: | 40 | |
|---|---|---|
| Name: | 1-Propanol | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 71-23-8 | |
| InChi Code: | InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 0.5 |
experimental value |
| 0.25 |
Eq1: Best externally predictive model (Validation set) |
| 0.35 |
Eq2: Full model, including all data (Training set) |
| 0.97 |
Tab2-9: Correlation with logKow (Validation set) |
| 0.47 |
Tab2-10: Correlation with logSw (Validation set) |
| 0.74 |
Tab2-11: logKow and aromaticity (Validation set) |
| 0.34 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2021739 | US EPA CompTox Dashboard |