Use of the index of ideality of correlation to improve models of eco-toxicity
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Persistent organic pollutants are compounds used for various everyday purposes, such as personal care products, food, pesticides, and pharmaceuticals. Decomposition of considerable part of the above pollutants is a long-time process. Under such circumstances, estimation of toxicity for large arrays of organic substances corresponding to the above category of pollutants is a necessary component of theoretical chemistry. The CORAL software is a tool to establish quantitative structure—activity relationships (QSARs). The index of ideality of correlation (IIC) was suggested as a criterion of predictive potential of QSAR. The statistical quality of models for eco-toxicity of organic pollutants, which are built up, with use of the IIC is better than statistical quality of models, which are built up without use of data on the IIC.
KeywordsEco-toxicity QSAR Index of ideality of correlation Monte Carlo method CORAL software
Authors have done equivalent contributions to this work.
This research was supported by the LIFE-CONCERT project (LIFE17 GIE/IT/000461).
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