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: | 244 | |
|---|---|---|
| Name: | Pyrene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 129-00-0 | |
| InChi Code: | InChI=1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.8 |
experimental value |
| 4.85 |
Eq1: Best externally predictive model (Validation set) |
| 4.78 |
Eq2: Full model, including all data (Training set) |
| 3.83 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.26 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.22 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.52 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3024289 | US EPA CompTox Dashboard |