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

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, Ramón García-Domenech
ISBN13: 9781466640108|ISBN10: 1466640103|EISBN13: 9781466640115
DOI: 10.4018/978-1-4666-4010-8.ch001
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MLA

Gálvez, Jorge, et al. "Application of Molecular Topology to the Prediction of Water Quality Indices of Alkylphenol Pollutants." Methodologies and Applications for Chemoinformatics and Chemical Engineering, edited by A. K. Haghi, IGI Global, 2013, pp. 1-10. https://doi.org/10.4018/978-1-4666-4010-8.ch001

APA

Gálvez, J., Parreño, M., Pla, J., Sanchez, J., Gálvez-Llompart, M., Navarro, S., & García-Domenech, R. (2013). Application of Molecular Topology to the Prediction of Water Quality Indices of Alkylphenol Pollutants. In A. Haghi (Ed.), Methodologies and Applications for Chemoinformatics and Chemical Engineering (pp. 1-10). IGI Global. https://doi.org/10.4018/978-1-4666-4010-8.ch001

Chicago

Gálvez, Jorge, et al. "Application of Molecular Topology to the Prediction of Water Quality Indices of Alkylphenol Pollutants." In Methodologies and Applications for Chemoinformatics and Chemical Engineering, edited by A. K. Haghi, 1-10. Hershey, PA: IGI Global, 2013. https://doi.org/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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