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:451
Name:Tetrachloroguaiacol
Description:
Labels:Validation
CAS:2539-17-5
InChi Code:InChI=1/C7H4Cl4O2/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h12H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.9

experimental value

2.82

Eq1: Best externally predictive model (Validation set)

2.92

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

3.06

Tab2-9: Correlation with logKow (Validation set)

3.44

Tab2-10: Correlation with logSw (Validation set)

3.07

Tab2-11: logKow and aromaticity (Validation set)

3.42

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources