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: | 407 | |
|---|---|---|
| Name: | Dimethyl 2,3,5,6-Tetrachloroterephthalate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 1861-32-1 | |
| InChi Code: | InChI=1/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.7 |
experimental value |
| 2.94 |
Eq1: Best externally predictive model (Validation set) |
| 3.05 |
Eq2: Full model, including all data (Training set) |
| 3.46 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.95 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.34 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.83 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0024000 | US EPA CompTox Dashboard |