10967/135 - QDB Compounds

QsarDB Repository

Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

Compound

ID:138
Name:Acetophenone
Description:
Labels:Validation
CAS:98-86-2
InChi Code:InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.6

experimental value

1.65

Eq1: Best externally predictive model (Validation set)

1.7

Eq2: Full model, including all data (Training set)

1.79

Tab2-9: Correlation with logKow (Validation set)

1.69

Tab2-10: Correlation with logSw (Validation set)

2.04

Tab2-11: logKow and aromaticity (Validation set)

1.88

Tab2-12: logSw and aromaticity (Validation set)

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