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: | 181 | |
|---|---|---|
| Name: | hexanoic acid | |
| Description: | ||
| Labels: | Training | |
| CAS: | 142-62-1 | |
| InChi Code: | InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -1.03 |
experimental value |
| -1.83 |
Eq1: Full Model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7021607 | US EPA CompTox Dashboard |