Papa, E.; Gramatica, P. QSPR as a support for the EU REACH regulation and rational design of environmentally safer chemicals: PBT identification from molecular structure. Green Chem. 2010, 12, 836-843.
Compound
| ID: | 112 | |
|---|---|---|
| Name: | 4-methyl-2-pentanone | |
| Description: | ||
| Labels: | Training | |
| 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 |
| -1.47 |
Eq1: Full Model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021889 | US EPA CompTox Dashboard |