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: | 133 | |
|---|---|---|
| Name: | butyl acetate | |
| Description: | Original non-IUPAC name was: acetic acid, butyl ester | |
| Labels: | Validation | |
| CAS: | 123-86-4 | |
| InChi Code: | InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.9 |
experimental value |
| -1.426 |
Eq1: Full model (Training set) |
| -1.479 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3021982 | US EPA CompTox Dashboard |