title: Development of models for predicting toxicity from sediment chemistry by partial least squares-discriminant analysis and counter-propagation artificial neural networks.
abstract: There is strong interest in developing tools to link chemical concentrations of contaminants to the potential for observing sediment toxicity that can be used in initial screening-level sediment quality assessments. This paper presents new approaches for predicting toxicity in sediments, based on 10-day survival tests with marine amphipods, from sediment chemistry, by means of the application of Partial Least Squares-Discriminant Analysis (PLS-DA) and Counter-propagation Artificial Neural Networks (CP-ANNs) to large historical databases of chemical and toxicity data. The exploration of the internal structure of the developed models revealed inherent limitations of predicting toxicity from common chemical analyses of bulk contaminant concentrations. However, the results obtained in the validation of these models combined relevant values of non-error classification rate, sensitivity and specificity of, respectively, 76, 87 and 73% with PLS-DA and 92, 75 and 97% with CP-ANNs, outperforming the results reported for previous approaches.
authors.affiliation: Department of Chemical Engineering and Inorganic Chemistry, ETSIIT, University of Cantabria, Avda. de los Castros s/n, 39005 Santander, Spain.
authors.forename: Manuel
authors.initials: M
authors.lastname: Alvarez-Guerra
authors.forename: Davide
authors.initials: D
authors.lastname: Ballabio
authors.forename: José Manuel
authors.initials: JM
authors.lastname: Amigo
authors.forename: Rasmus
authors.initials: R
authors.lastname: Bro
authors.forename: Javier R
authors.initials: JR
authors.lastname: Viguri
mesh_terms: D033304:Amphipoda / Q000187:drug effects*; D000818:Animals; D016002:Discriminant Analysis; D004785:Environmental Pollutants / Q000633:toxicity*; D019015:Geologic Sediments / Q000737:chemistry*; D016018:Least-Squares Analysis; D008954:Models, Biological; D016571:Neural Networks, Computer; D016019:Survival Analysis; D018675:Toxicity Tests / Q000379:methods*
chemical_list: D004785:Environmental Pollutants