title: QSAR models for bioconcentration: is the increase in the complexity justified by more accurate predictions?
abstract: This study compares nine QSAR models for the prediction of BCF on fish: four KOW based models (Veith, Mackay, Bintein and TGD equations) and five complex models (EPI Suite BCFBAF, VEGA CAESAR, VEGA Meylan, VEGA Read-across and VEGA consensus). The aim is to test if increasing complexity leads to predictions that are more accurate than those based only on KOW are. To this end, experimental BCF data for 1056 compounds, along with experimental and predicted KOW values, were collected and used for the comparison. A particular focus has been placed on compounds for which metabolism, elimination and specific interactions with tissues can be hypothesized. VEGA Read-across improved global predictions with respect to the KOW based models and resulted to be a good approach to take into account metabolism and interactions with tissues. For the other complex models, several drawbacks were highlighted. Finally, for different classes of compounds (i.e. Perfluorinated Compounds, Organophosphorous Compounds, Synthetic Pyrethroids and Polychlorinated Biphenyls) results confirmed the mechanistic interpretation of the processes involved in their bioconcentration.
authors.affiliation: Milano Chemometrics and QSAR Research Group, Milano, Italy; Dept. of Earth and Environmental Sciences, University of Milano-Bicocca, P.za della Scienza 1, 20126 Milano, Italy. Electronic address: f.grisoni@campus.unimib.it.
authors.forename: Francesca
authors.initials: F
authors.lastname: Grisoni
authors.affiliation: Milano Chemometrics and QSAR Research Group, Milano, Italy; Dept. of Earth and Environmental Sciences, University of Milano-Bicocca, P.za della Scienza 1, 20126 Milano, Italy.
authors.forename: Viviana
authors.initials: V
authors.lastname: Consonni
authors.affiliation: Dept. of Earth and Environmental Sciences, University of Milano-Bicocca, P.za della Scienza 1, 20126 Milano, Italy.
authors.forename: Sara
authors.initials: S
authors.lastname: Villa
authors.affiliation: Dept. of Earth and Environmental Sciences, University of Milano-Bicocca, P.za della Scienza 1, 20126 Milano, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Vighi
authors.affiliation: Milano Chemometrics and QSAR Research Group, Milano, Italy; Dept. of Earth and Environmental Sciences, University of Milano-Bicocca, P.za della Scienza 1, 20126 Milano, Italy.
authors.forename: Roberto
authors.initials: R
authors.lastname: Todeschini
mesh_terms: D000818:Animals; D005399:Fishes / Q000378:metabolism*; D005466:Fluorocarbons / Q000737:chemistry / Q000493:pharmacokinetics; D008954:Models, Biological; D008956:Models, Chemical; D009943:Organophosphorus Compounds / Q000737:chemistry / Q000493:pharmacokinetics; D011078:Polychlorinated Biphenyls / Q000737:chemistry / Q000493:pharmacokinetics; D011722:Pyrethrins / Q000737:chemistry / Q000493:pharmacokinetics; D021281:Quantitative Structure-Activity Relationship; D014874:Water Pollutants, Chemical / Q000737:chemistry / Q000493:pharmacokinetics
chemical_list: D005466:Fluorocarbons; D009943:Organophosphorus Compounds; D011722:Pyrethrins; D014874:Water Pollutants, Chemical; D011078:Polychlorinated Biphenyls
keywords: BCF; Bioaccumulation; Bioconcentration; QSAR