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: | 435 | |
|---|---|---|
| Name: | 2,3,5,6-Tetrachloroterephthalic acid | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 2136-79-0 | |
| InChi Code: | InChI=1/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)/f/h13,15H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.5 |
experimental value |
| 2.79 |
Eq1: Best externally predictive model (Validation set) |
| 2.92 |
Eq2: Full model, including all data (Training set) |
| 2.13 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.55 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.13 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.53 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3039400 | US EPA CompTox Dashboard |