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: | 273 | |
|---|---|---|
| Name: | Perylene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 198-55-0 | |
| InChi Code: | InChI=1/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5.5 |
experimental value |
| 5.71 |
Eq1: Best externally predictive model (Validation set) |
| 5.61 |
Eq2: Full model, including all data (Training set) |
| 4.67 |
Tab2-9: Correlation with logKow (Validation set) |
| 5.66 |
Tab2-10: Correlation with logSw (Validation set) |
| 5.01 |
Tab2-11: logKow and aromaticity (Validation set) |
| 5.84 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4047753 | US EPA CompTox Dashboard |