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: | 210 | |
|---|---|---|
| Name: | pentyl acetate | |
| Description: | Original non-IUPAC name was: acetic acid, pentyl ester | |
| Labels: | Training | |
| CAS: | 628-63-7 | |
| InChi Code: | InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.9 |
experimental value |
| -1.47 |
Eq1: Full Model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1027263 | US EPA CompTox Dashboard |