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The prediction of the retention time of pesticide based on the Monte Carlo method with the use of the vector of the ideality of correlation and correlation weights of local symmetry fragments

Abstract:

Recently, the retention time of pesticides has been considered an informative indicator of the ecological quality of pesticides. Two new possibilities are proposed for building pesticide retention time models using the CORAL program (http://www.insilico.eu/coral). Firstly, the possibility of being involved in modelling the correlation weights of local symmetry fragments in SMILES. Secondly, using two criteria of predictive potential (correlation ideality index and correlation intensity index) as a vector in Monte Carlo optimization for model building. Building models of the retention time of pesticides using the CORAL software confirms the effectiveness of these innovations.