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:179
Name:1,2,4-trichlorodibenzo-p-dioxin
Description:
Labels:Training
CAS:39227-58-2
InChi Code:InChI=1S/C12H5Cl3O2/c13-6-5-7(14)11-12(10(6)15)17-9-4-2-1-3-8(9)16-11/h1-5H

Properties

PBT_Index: PBT Index i

ValueSource or prediction
2.32

experimental value

2.971

Eq1: Full model (Training set)

2.977

Eq2: Split model (Training set)

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