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: | 243 | |
|---|---|---|
| Name: | Dibenzo[a,h]pyrene-7,14-dione | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 128-66-5 | |
| InChi Code: | InChI=1/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.3 |
experimental value |
| 4.48 |
Eq1: Best externally predictive model (Validation set) |
| 4.44 |
Eq2: Full model, including all data (Training set) |
| 4.69 |
Tab2-9: Correlation with logKow (Validation set) |
| 5.2 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.83 |
Tab2-11: logKow and aromaticity (Validation set) |
| 5.26 |
Tab2-12: logSw and aromaticity (Validation set) |