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

Jorge Gálvez, Miriam Parreño, Jordi Pla, Jaime Sanchez, María Gálvez-Llompart, Sergio Navarro and Ramón García-Domenech
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Jorge Gálvez: University of Valencia, Spain
Miriam Parreño: University of Valencia, Spain
Jordi Pla: University of Valencia, Spain
Jaime Sanchez: University of Valencia, Spain
María Gálvez-Llompart: University of Valencia, Spain
Sergio Navarro: University of Valencia, Spain
Ramón García-Domenech: University of Valencia, Spain

International Journal of Chemoinformatics and Chemical Engineering (IJCCE), 2011, vol. 1, issue 1, 1-11

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.

Date: 2011
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Persistent link: https://EconPapers.repec.org/RePEc:igg:jcce00:v:1:y:2011:i:1:p:1-11

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