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Application of Molecular Topology to the Prediction of Water Quality Indices of Alkylphenol Pollutants
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Author(s): 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)and Ramón García-Domenech (University of Valencia, Spain)
Copyright: 2013
Pages: 10
Source title:
Methodologies and Applications for Chemoinformatics and Chemical Engineering
Source Author(s)/Editor(s): A. K. Haghi (University of Guilan, Iran)
DOI: 10.4018/978-1-4666-4010-8.ch001
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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.
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