The Use of the Index of Ideality of Correlation to Build Up Models for Bioconcentration Factor

Abstract

We establish a QSPR analysis for the bioconcentration factor of 851 heterogeneous structural compounds. Linear models are proposed via two different approaches: i. the optimal descriptor method implemented in CORAL, and ii. multivariable linear regressions on the best molecular descriptors found with the Replacement Method on 44,216 structural descriptors. Such variables are derived with different freely available softwares, such as PaDEL, PyDescriptor, Mold² , QuBiLs-MAS and ISIDA/Fragmentor. The same validation set is employed in order to compare the predictive performance between the so-obtained CORAL and RM based models. Finally, the comparison of several models for the bioconcentration factor confirms the ability of the so-called index of ideality of correlation to be a criterion of predictive potential in Quantitative Structure-Property Relationships.

Keywords: Bioconcentration Factor; CORAL software; Index of ideality of correlation; Monte Carlo method; QSPR; Replacement Method; molecular descriptors.