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: | 39 | |
|---|---|---|
| Name: | dibutyl benzene-1,2-dicarboxylate | |
| Description: | Original non-IUPAC name was: 1,2-benzenedicarboxylic acid, dibutyl ester | |
| Labels: | Validation | |
| CAS: | 84-74-2 | |
| InChi Code: | InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| 0.96 |
experimental value |
| 0.003 |
Eq1: Full model (Training set) |
| -0.105 |
Eq2: Split model (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2021781 | US EPA CompTox Dashboard |