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: | 38 | |
|---|---|---|
| Name: | diethyl benzene-1,2-dicarboxylate | |
| Description: | Original non-IUPAC name was: 1,2-benzenedicarboxylic acid, diethyl ester | |
| Labels: | Training | |
| CAS: | 84-66-2 | |
| InChi Code: | InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| 0.25 |
experimental value |
| 0.027 |
Eq1: Full model (Training set) |
| -0.069 |
Eq2: Split model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7021780 | US EPA CompTox Dashboard |