10967/181 - QDB Compounds

QsarDB Repository

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:116
Name:2,2'-dichloroethyl ether
Description:Was: ethane, 1,1'-oxybis(2-chloro-
Labels:Validation
CAS:111-44-4
InChi Code:InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-0.57

experimental value

-0.262

Eq1: Full model (Training set)

-0.243

Eq2: Split model (Validation set)

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