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: | 104 | |
|---|---|---|
| Name: | phenol | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 108-95-2 | |
| InChi Code: | InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.86 |
experimental value |
| -0.688 |
Eq1: Full model (Training set) |
| -0.747 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021124 | US EPA CompTox Dashboard |