The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides

Toropova, Alla P.; Toropov, Andrey A.; Carnesecchi, Edoardo; Benfenati, Emilio; Dorne, Jean Lou

The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides

2020

Toropova, Alla P. | Toropov, Andrey A. | Carnesecchi, Edoardo | Benfenati, Emilio | Dorne, Jean Lou

Models for water solubility of pesticides suggested in this manuscript are important data from point of view of ecologic engineering. The Index of Ideality of Correlation (IIC) of groups of quantitative structure–property relationships (QSPRs) for water solubility of pesticides related to the calibration sets was used to identify good in silico models. This comparison confirmed the high IIC set provides better statistical quality of the model for the validation set. Though there are large databases on solubility, the reliable prediction of the endpoint for new substances which are potential pesticides is an important ecologic task. Unfortunately, predictive models for various endpoints suffer overtraining, and the IIC serves to avoid or at least reduce this. Thus, the approach suggested has both theoretical and economic effects for ecology.

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