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:188
Name:1,3-Dimethylbenzene
Description:
Labels:Validation
CAS:108-38-3
InChi Code:InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.8

experimental value

2.6

Eq1: Best externally predictive model (Validation set)

2.6

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

2.79

Tab2-9: Correlation with logKow (Validation set)

2.56

Tab2-10: Correlation with logSw (Validation set)

3.04

Tab2-11: logKow and aromaticity (Validation set)

2.76

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources