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: | 2 | |
|---|---|---|
| Name: | 4,4'-DDT | |
| Description: | ||
| Labels: | Training | |
| CAS: | 50-29-3 | |
| InChi Code: | InChI=1/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5.3 |
experimental value |
| 5.08 |
Eq1: Best externally predictive model (Training set) |
| 5.05 |
Eq2: Full model, including all data (Training set) |
| 5.07 |
Tab2-9: Correlation with logKow (Training set) |
| 5.01 |
Tab2-10: Correlation with logSw (Training set) |
| 5.07 |
Tab2-11: logKow and aromaticity (Training set) |
| 4.99 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4020375 | US EPA CompTox Dashboard |