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: | 314 | |
|---|---|---|
| Name: | 1,3-Dichloropropene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 542-75-6 | |
| InChi Code: | InChI=1/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1- |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.5 |
experimental value |
| 1.59 |
Eq1: Best externally predictive model (Validation set) |
| 1.7 |
Eq2: Full model, including all data (Training set) |
| 2.07 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.88 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.77 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.67 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1022057 | US EPA CompTox Dashboard |