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: | 158 | |
|---|---|---|
| Name: | pentyl acetate | |
| Description: | Original non-IUPAC name was: acetic acid, pentyl ester | |
| Labels: | Validation | |
| 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 |
| -1.431 |
Eq1: Full model (Training set) |
| -1.487 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1027263 | US EPA CompTox Dashboard |