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: | 136 | |
|---|---|---|
| Name: | dimethyl benzene-1,2-dicarboxylate | |
| Description: | Original non-IUPAC name was: 1,2-benzenedicarboxylic acid, dimethyl ester | |
| Labels: | Validation | |
| CAS: | 131-11-3 | |
| InChi Code: | InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| 0.14 |
experimental value |
| 0.047 |
Eq1: Full model (Training set) |
| -0.04 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3022455 | US EPA CompTox Dashboard |