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: | 477 | |
|---|---|---|
| Name: | 1-Naphthalenemethanol | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 4780-79-4 | |
| InChi Code: | InChI=1/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.3 |
experimental value |
| 2.66 |
Eq1: Best externally predictive model (Validation set) |
| 2.67 |
Eq2: Full model, including all data (Training set) |
| 2.28 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.88 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.64 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.17 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID30197295 | US EPA CompTox Dashboard |