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: | 277 | |
|---|---|---|
| Name: | Acenaphthylene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 208-96-8 | |
| InChi Code: | InChI=1/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.8 |
experimental value |
| 3.88 |
Eq1: Best externally predictive model (Validation set) |
| 3.86 |
Eq2: Full model, including all data (Training set) |
| 3.25 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.11 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.5 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.3 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3023845 | US EPA CompTox Dashboard |