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: | 134 | |
|---|---|---|
| Name: | 2,4,5-Trichlorophenol | |
| Description: | ||
| Labels: | Training | |
| CAS: | 95-95-4 | |
| InChi Code: | InChI=1/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3 |
experimental value |
| 2.46 |
Eq1: Best externally predictive model (Training set) |
| 2.58 |
Eq2: Full model, including all data (Training set) |
| 3.11 |
Tab2-9: Correlation with logKow (Training set) |
| 2.07 |
Tab2-10: Correlation with logSw (Training set) |
| 3.23 |
Tab2-11: logKow and aromaticity (Training set) |
| 2.2 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4024359 | US EPA CompTox Dashboard |