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: | 221 | |
|---|---|---|
| Name: | Benzophenone | |
| Description: | ||
| Labels: | Training | |
| CAS: | 119-61-9 | |
| InChi Code: | InChI=1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.7 |
experimental value |
| 2.62 |
Eq1: Best externally predictive model (Training set) |
| 2.63 |
Eq2: Full model, including all data (Training set) |
| 2.78 |
Tab2-9: Correlation with logKow (Training set) |
| 2.6 |
Tab2-10: Correlation with logSw (Training set) |
| 3.08 |
Tab2-11: logKow and aromaticity (Training set) |
| 2.83 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0021961 | US EPA CompTox Dashboard |