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: | 111 | |
|---|---|---|
| Name: | 2-heptanone | |
| Description: | ||
| Labels: | Training | |
| CAS: | 110-43-0 | |
| InChi Code: | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.95 |
experimental value |
| -1.439 |
Eq1: Full model (Training set) |
| -1.499 |
Eq2: Split model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021916 | US EPA CompTox Dashboard |