Application of Molecular Topology to the Prediction of Water Quality Indices of Alkylphenol Pollutants

Abstract

In this paper, topological-mathematical models based on multilineal regression analysis have been built as a model of the degradability of 26 alkylphenols through the Chemical Oxygen Demand (COD) and Biochemical Oxigen Demand (BOD5). Two models with three-variable were selected (r2= 0.8793 and q2=0.8075 for log(1/COD) and r2= 0.8928 and q2=0.8327 for log(1/BOD5). The models were validated by cross-validation, internal validation and randomization tests. The results, which stand in good accordance with the obtained results, confirm the robustness of the method.