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:205
Name:1-Octanol
Description:
Labels:Validation
CAS:111-87-5
InChi Code:InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.6

experimental value

1.72

Eq1: Best externally predictive model (Validation set)

1.72

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

2.67

Tab2-9: Correlation with logKow (Validation set)

2.28

Tab2-10: Correlation with logSw (Validation set)

2.34

Tab2-11: logKow and aromaticity (Validation set)

2.05

Tab2-12: logSw and aromaticity (Validation set)

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