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:435
Name:2,3,5,6-Tetrachloroterephthalic acid
Description:
Labels:Validation
CAS:2136-79-0
InChi Code:InChI=1/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)/f/h13,15H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.5

experimental value

2.79

Eq1: Best externally predictive model (Validation set)

2.92

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

2.13

Tab2-9: Correlation with logKow (Validation set)

2.55

Tab2-10: Correlation with logSw (Validation set)

2.13

Tab2-11: logKow and aromaticity (Validation set)

2.53

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources