Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential

摘要

Mutagenicity is the ability of a substance to induce mutations. This hazardous ability of a substance is decisive from point of view of ecotoxicology. The number of substances, which are used for practical needs, grows every year. Consequently, methods for at least preliminary estimation of mutagenic potential of new substances are necessary. Semi-correlations are a special case of traditional correlations. These correlations can be named as correlations along two parallel lines. This kind of correlation has been tested as a tool to predict selected endpoints, which are represented by only two values: inactive/active (0/1). Here this approach is used to build up predictive models for mutagenicity of large dataset (n=3979). The so-called index of ideality of correlation (IIC) has been tested as a statistical criterion to estimate the semi-correlation. Three random splits of experimental data into the training, invisible-training, calibration, and validation sets were analyzed. Two models were built up for each split: the first model based on optimization without the IIC and the second model based on optimization where IIC is involved in the Monte Carlo optimization. The statistical characteristics of the best model (calculated with taking into account the IIC) n=969; sensitivity=0.8050; specificity=0.9069; accuracy=0.8648; Matthews's correlation coefficient=0.7196 (using IIC). Thus, the use of IIC improves the statistical quality of the binary classification models of mutagenic potentials (Ames test) of organic compounds.