title: Characterisation of the chemical and biological properties of molecules with QSAR/QSPR and chemical grouping, and its application to a group of alkyl ethers.
abstract: This study presents a QSAR/QSPR modelling and chemical grouping (read-across) approach to provide information on the biological properties of a group of aliphatic ethers, with accurate biological predictions restricted to those physico-chemical and (eco)toxicological properties where the performance of QSAR/QSPR has been shown to be acceptable. The mathematical methods used ranged from multivariate regression models to PLS (partial least-squares), SVM (support vector machines) and Sammon's mapping. A novel grouping approach, based on a set of key descriptors, has been proposed to give a compact picture of the structural and biological properties of the compounds, and to provide a more mechanistic basis for the interpretations of chemical groups. Besides being a straightforward case study, the paper also exemplifies the capabilities and limitations of the methods in predictive toxicology on a more general level.
authors.affiliation: Department of Environmental Sciences, University of Kuopio, Kuopio, Finland. harri.niska@uku.fi
authors.forename: H
authors.initials: H
authors.lastname: Niska
authors.forename: K
authors.initials: K
authors.lastname: Tuppurainen
authors.forename: J-P
authors.initials: JP
authors.lastname: Skon
authors.forename: A K
authors.initials: AK
authors.lastname: Mallett
authors.forename: M
authors.initials: M
authors.lastname: Kolehmainen
mesh_terms: D000478:Alkylation; D004987:Ethers / Q000737:chemistry*; D005019:Ethyl Ethers / Q000009:adverse effects / Q000737:chemistry*; D006801:Humans; D007509:Irritants; D008738:Methyl Ethers / Q000009:adverse effects / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship; D013329:Structure-Activity Relationship
chemical_list: D004987:Ethers; D005019:Ethyl Ethers; D007509:Irritants; D008738:Methyl Ethers