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:308
Name:Pentachloroaniline
Description:
Labels:Validation
CAS:527-20-8
InChi Code:InChI=1/C6H2Cl5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
4.6

experimental value

3.49

Eq1: Best externally predictive model (Validation set)

3.56

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

3.95

Tab2-9: Correlation with logKow (Validation set)

3.69

Tab2-10: Correlation with logSw (Validation set)

3.94

Tab2-11: logKow and aromaticity (Validation set)

3.68

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources