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: | 278 | |
|---|---|---|
| Name: | Chrysene | |
| Description: | ||
| Labels: | Training | |
| CAS: | 218-01-9 | |
| InChi Code: | InChI=1/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5.5 |
experimental value |
| 5.21 |
Eq1: Best externally predictive model (Training set) |
| 5.16 |
Eq2: Full model, including all data (Training set) |
| 4.36 |
Tab2-9: Correlation with logKow (Training set) |
| 5.25 |
Tab2-10: Correlation with logSw (Training set) |
| 4.7 |
Tab2-11: logKow and aromaticity (Training set) |
| 5.47 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0022432 | US EPA CompTox Dashboard |