Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.
Compound
| ID: | 93 | |
|---|---|---|
| Name: | 4-methyl-2-pentanone | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 108-10-1 | |
| InChi Code: | InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -1.39 |
experimental value |
| -1.435 |
Eq1: Full model (Training set) |
| -1.493 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021889 | US EPA CompTox Dashboard |