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: | 416 | |
|---|---|---|
| Name: | Propachlor | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 1918-16-7 | |
| InChi Code: | InChI=1/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.4 |
experimental value |
| 2.4 |
Eq1: Best externally predictive model (Validation set) |
| 2.44 |
Eq2: Full model, including all data (Training set) |
| 2.16 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.21 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.2 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.24 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4024274 | US EPA CompTox Dashboard |