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: | 96 | |
|---|---|---|
| Name: | 1,3,5-trimethylbenzene | |
| Description: | ||
| Labels: | Training | |
| CAS: | 108-67-8 | |
| InChi Code: | InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| 0.88 |
experimental value |
| -0.151 |
Eq1: Full model (Training set) |
| -0.117 |
Eq2: Split model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6026797 | US EPA CompTox Dashboard |