title: Expert QSAR system for predicting the bioconcentration factor under the REACH regulation.
abstract: Expert systems are a rational integration of several models that generally aim to exploit their advantages and overcome their drawbacks. This work is founded on our previously published Quantitative Structure-Activity Relationship (QSAR) classification scheme, which detects compounds whose Bioconcentration Factor (BCF) is (1) well predicted by the octanol-water partition coefficient (KOW), (2) underestimated by KOW or (3) overestimated by KOW. The classification scheme served as the starting point to identify and combine the best BCF model for each class among three VEGA models and one KOW-based equation. The rationalized model integration showed stability and surprising performance on unknown data when compared with benchmark BCF models. Model simplicity, transparency and mechanistic interpretation were fostered in order to allow for its application and acceptance within the REACH framework.
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: D020003:1-Octanol / Q000737:chemistry; D005062:European Union; D033161:Government Regulation; D015386:Hazardous Substances / Q000737:chemistry; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship; D014867:Water / Q000737:chemistry
chemical_list: D015386:Hazardous Substances; D014867:Water; D020003:1-Octanol
keywords: BCF; Bioaccumulation; Expert system; QSAR; TGD; VEGA