Characterisation of the chemical and biological properties of molecules with QSAR/QSPR and chemical grouping, and its application to a group of alkyl ethers.
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.
Niska
H
H
Department of Environmental Sciences, University of Kuopio, Kuopio, Finland. harri.niska@uku.fi
Tuppurainen
K
K
Skon
J-P
JP
Mallett
A K
AK
Kolehmainen
M
M
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
D004987:Ethers; D005019:Ethyl Ethers; D007509:Irritants; D008738:Methyl Ethers