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: | 186 | |
|---|---|---|
| Name: | 2-Propenal | |
| Description: | ||
| Labels: | Training | |
| CAS: | 107-02-8 | |
| InChi Code: | InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| -0.3 |
experimental value |
| 0.52 |
Eq1: Best externally predictive model (Training set) |
| 0.62 |
Eq2: Full model, including all data (Training set) |
| 0.85 |
Tab2-9: Correlation with logKow (Training set) |
| 0.89 |
Tab2-10: Correlation with logSw (Training set) |
| 0.64 |
Tab2-11: logKow and aromaticity (Training set) |
| 0.74 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5020023 | US EPA CompTox Dashboard |