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: | 12 | |
|---|---|---|
| Name: | 3-Methylcholanthrene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 56-49-5 | |
| InChi Code: | InChI=1/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 6.1 |
experimental value |
| 5.8 |
Eq1: Best externally predictive model (Validation set) |
| 5.69 |
Eq2: Full model, including all data (Training set) |
| 4.78 |
Tab2-9: Correlation with logKow (Validation set) |
| 5.18 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.99 |
Tab2-11: logKow and aromaticity (Validation set) |
| 5.3 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0020862 | US EPA CompTox Dashboard |