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: | 48 | |
|---|---|---|
| Name: | 1,2-benzenedicarboxylic acid | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 88-99-3 | |
| InChi Code: | InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.47 |
experimental value |
| -0.688 |
Eq1: Full model (Training set) |
| -0.792 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8021484 | US EPA CompTox Dashboard |