title: Investigating the mechanisms of bioconcentration through QSAR classification trees.
abstract: This paper proposes a scheme to predict whether a compound (1) is mainly stored within lipid tissues, (2) has additional storage sites (e.g., proteins), or (3) is metabolized/eliminated with a reduced bioconcentration. The approach is based on two validated QSAR (Quantitative Structure-Activity Relationship) trees, whose salient features are: (a) descriptor interpretability and (b) simplicity. Trees were developed for 779 organic compounds, the TGD approach was used to quantify the lipid-driven bioconcentration, and a refined machine-learning optimization procedure was applied. We focused on molecular descriptor interpretation, which allowed us to gather new mechanistic insights into the bioconcentration mechanisms.
authors.affiliation: University of Milano-Bicocca, Dept. of Earth and Environmental Sciences, Milano, Italy; Milano Chemometrics and QSAR Research Group, Milano, Italy. Electronic address: f.grisoni@campus.unimib.it.
authors.forename: Francesca
authors.initials: F
authors.lastname: Grisoni
authors.affiliation: University of Milano-Bicocca, Dept. of Earth and Environmental Sciences, Milano, Italy; Milano Chemometrics and QSAR Research Group, Milano, Italy.
authors.forename: Viviana
authors.initials: V
authors.lastname: Consonni
authors.affiliation: University of Milano-Bicocca, Dept. of Earth and Environmental Sciences, Milano, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Vighi
authors.affiliation: University of Milano-Bicocca, Dept. of Earth and Environmental Sciences, Milano, Italy.
authors.forename: Sara
authors.initials: S
authors.lastname: Villa
authors.affiliation: University of Milano-Bicocca, Dept. of Earth and Environmental Sciences, Milano, Italy; Milano Chemometrics and QSAR Research Group, Milano, Italy.
authors.forename: Roberto
authors.initials: R
authors.lastname: Todeschini
mesh_terms: D000818:Animals; D004784:Environmental Monitoring / Q000379:methods*; D004785:Environmental Pollutants / Q000378:metabolism*; D006801:Humans; D009930:Organic Chemicals / Q000378:metabolism*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004785:Environmental Pollutants; D009930:Organic Chemicals
keywords: BCF; Bioconcentration; CART; Mechanisms; Molecular descriptors; QSAR