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

J. Gálvez, M. Parreño, J. Pla, Jaime Sánchez, María Gálvez-Llompart, S. Navarro, R. García-Domènech
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引用次数: 15

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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分子拓扑学在烷基酚污染物水质指标预测中的应用
本文建立了基于多元线性回归分析的拓扑数学模型,通过化学需氧量(COD)和生化需氧量(BOD5)对26种烷基酚的可降解性进行了模型分析。选择两个三变量模型(log(1/COD) r2= 0.8793, q2=0.8075; log(1/BOD5) r2= 0.8928, q2=0.8327)。通过交叉验证、内部验证和随机化检验对模型进行验证。结果表明,该方法具有较好的鲁棒性。
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