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: | 16 | |
|---|---|---|
| Name: | Propyleneglycol | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 57-55-6 | |
| InChi Code: | InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 0.4 |
experimental value |
| 0.33 |
Eq1: Best externally predictive model (Validation set) |
| 0.46 |
Eq2: Full model, including all data (Training set) |
| 0.24 |
Tab2-9: Correlation with logKow (Validation set) |
| 0.47 |
Tab2-10: Correlation with logSw (Validation set) |
| 0.06 |
Tab2-11: logKow and aromaticity (Validation set) |
| 0.34 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0021206 | US EPA CompTox Dashboard |