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:151
Name:Ethylbenzene
Description:
Labels:Validation
CAS:100-41-4
InChi Code:InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.3

experimental value

2.59

Eq1: Best externally predictive model (Validation set)

2.59

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

2.76

Tab2-9: Correlation with logKow (Validation set)

2.55

Tab2-10: Correlation with logSw (Validation set)

3.01

Tab2-11: logKow and aromaticity (Validation set)

2.75

Tab2-12: logSw and aromaticity (Validation set)

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