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:347
Name:Tetrachlorophthalic acid
Description:was: Tetrachlorophthalate (changed according to CAS in SciFinder)
Labels:Validation
CAS:632-58-6
InChi Code:InChI=1/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)/f/h13,15H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.3

experimental value

2.78

Eq1: Best externally predictive model (Validation set)

2.91

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

2.79

Tab2-9: Correlation with logKow (Validation set)

1.82

Tab2-10: Correlation with logSw (Validation set)

2.75

Tab2-11: logKow and aromaticity (Validation set)

1.83

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources