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:486
Name:3,5,6-trichloro-2-pyridinol
Description:
Labels:Validation
CAS:6515-38-4
InChi Code:InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.1

experimental value

2.31

Eq1: Best externally predictive model (Validation set)

2.47

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

2.8

Tab2-9: Correlation with logKow (Validation set)

2.73

Tab2-10: Correlation with logSw (Validation set)

2.93

Tab2-11: logKow and aromaticity (Validation set)

2.83

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources