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:70
Name:1-phenylethanone
Description:
Labels:Validation
CAS:98-86-2
InChi Code:InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-0.19

experimental value

-0.139

Eq1: Full model (Training set)

-0.208

Eq2: Split model (Validation set)

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