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: | 44 | |
|---|---|---|
| Name: | 1,1,1-Trichloroethane | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 71-55-6 | |
| InChi Code: | InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2 |
experimental value |
| 1.68 |
Eq1: Best externally predictive model (Validation set) |
| 1.8 |
Eq2: Full model, including all data (Training set) |
| 2.35 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.07 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.04 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.85 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0021381 | US EPA CompTox Dashboard |