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: | 117 | |
|---|---|---|
| Name: | 1-chloro-2-(2-chloroethoxymethoxy)ethane | |
| Description: | Original non-IUPAC name was: ethane, 1,1'-methylenebis(oxy)bis(2-chloro- | |
| Labels: | Training | |
| CAS: | 111-91-1 | |
| InChi Code: | InChI=1S/C5H10Cl2O2/c6-1-3-8-5-9-4-2-7/h1-5H2 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.55 |
experimental value |
| -0.262 |
Eq1: Full model (Training set) |
| -0.243 |
Eq2: Split model (Training set) |