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: | 326 | |
|---|---|---|
| Name: | 3,5-Dichlorophenol | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 591-35-5 | |
| InChi Code: | InChI=1/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.8 |
experimental value |
| 2.19 |
Eq1: Best externally predictive model (Validation set) |
| 2.29 |
Eq2: Full model, including all data (Training set) |
| 2.26 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.72 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.48 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.91 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2025006 | US EPA CompTox Dashboard |