This chapter surveys the QSAR modeling approaches (developed by the author’s research unit) for the prediction of environmental properties of organic pollutants. Different chemometric methods, based on different theoretical molecular descriptors, have been applied: explorative techniques (such as PCA for ranking, SOM for similarity analysis, etc.), modeling approaches by Multiple-Linear Regression (MLR, in particular Ordinary Least Squares: OLS) and classification methods (mainly k-NN, CART, CP-ANN). The focus of this review is on the main topics of environmental chemistry and ecotoxicology, related to the physico-chemical properties, the reactivity and biological activity of chemicals of high environmental concern; thus the review deals with atmospheric degradation reactions of VOC with tropospheric oxidants, persistence and Long Range Transport of POPs, sorption behavior of pesticides (Koc and leaching), bioconcentration, toxicity (acute aquatic toxicity, mutagenicity of PAHs, estrogen binding activity for Endocrine Disruptors Compounds (EDCs)), and finally PBT (Persistent Bioaccumulative and Toxic) behavior for the screening and prioritization of organic pollutants. Common to all the proposed models is the careful attention paid to model validation for predictive ability (not only internal but also, and mainly, external validation for chemicals not participating in the model development) and the checking of the chemical domain of applicability. Adherence to such a policy, requested also by the OECD principles, ensures the production of reliable predicted data.

Chemometric Methods and Theoretical Molecular Descriptors in Predictive QSAR Modeling of the Environmental Behaviour of Organic Pollutants

GRAMATICA, PAOLA
2009-01-01

Abstract

This chapter surveys the QSAR modeling approaches (developed by the author’s research unit) for the prediction of environmental properties of organic pollutants. Different chemometric methods, based on different theoretical molecular descriptors, have been applied: explorative techniques (such as PCA for ranking, SOM for similarity analysis, etc.), modeling approaches by Multiple-Linear Regression (MLR, in particular Ordinary Least Squares: OLS) and classification methods (mainly k-NN, CART, CP-ANN). The focus of this review is on the main topics of environmental chemistry and ecotoxicology, related to the physico-chemical properties, the reactivity and biological activity of chemicals of high environmental concern; thus the review deals with atmospheric degradation reactions of VOC with tropospheric oxidants, persistence and Long Range Transport of POPs, sorption behavior of pesticides (Koc and leaching), bioconcentration, toxicity (acute aquatic toxicity, mutagenicity of PAHs, estrogen binding activity for Endocrine Disruptors Compounds (EDCs)), and finally PBT (Persistent Bioaccumulative and Toxic) behavior for the screening and prioritization of organic pollutants. Common to all the proposed models is the careful attention paid to model validation for predictive ability (not only internal but also, and mainly, external validation for chemicals not participating in the model development) and the checking of the chemical domain of applicability. Adherence to such a policy, requested also by the OECD principles, ensures the production of reliable predicted data.
2009
9781402097829
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11383/1717216
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