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: | 87 | |
|---|---|---|
| Name: | 1-Naphthalene acetamide | |
| Description: | ||
| Labels: | Training | |
| CAS: | 86-86-2 | |
| InChi Code: | InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)/f/h13H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2 |
experimental value |
| 2.65 |
Eq1: Best externally predictive model (Training set) |
| 2.67 |
Eq2: Full model, including all data (Training set) |
| 1.87 |
Tab2-9: Correlation with logKow (Training set) |
| 2.91 |
Tab2-10: Correlation with logSw (Training set) |
| 2.17 |
Tab2-11: logKow and aromaticity (Training set) |
| 3.1 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3020914 | US EPA CompTox Dashboard |