The index of ideality of correlation: A criterion of predictive potential of QSPR/QSAR models?

•Index of Ideality of Correlation can be a criterion of predictive potential of a model.•The index is sensitive to correlation coefficient and mean absolute error.•Utilization of this criterion improves predictive potential of models for mutagenicity.

The index of ideality of correlation (IIC) is a new criterion of the predictive potential of quantitative structure-property/activity relationships (QSPRs/QSARs). This IIC is calculated with using of the correlation coefficient between experimental and calculated values of endpoint for the calibration set, with taking into account the positive and negative dispersions between experimental and calculated values. The mutagenicity is well-known important characteristic of substances from ecological point of view. Consequently, the estimation of the IIC for mutagenicity is well motivated. It is confirmed that the utilization of this criterion significantly improves the predictive potential of QSAR models of mutagenicity. The new criterion can be used for other endpoints.

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