title: A new approach to QSAR modelling of acute toxicity.
abstract: A new QSAR approach based on a Quantitative Neighbourhoods of Atoms description of molecular structures and self-consistent regression was developed. Its prediction accuracy, advantages and limitations were analysed from three sets of published experimental data on acute toxicity: 56 phenylsulfonyl carboxylates for Vibrio fischeri; 65 aromatic compounds for the alga Chlorella vulgaris and 200 phenols for the ciliated protozoan Tetrahymena pyriformis. According to our findings, the proposed approach provides a good correlation and prediction accuracy (r(2) = 0.908 and Q(2) = 0.866) for the set of 56 phenylsulfonyl carboxylates and the 65 aromatic compounds tested on C. vulgaris (r(2) = 0.885, Q(2) = 0.849). For the 200 phenols tested on T. pyriformis, the prediction accuracy was r(2) = 0.685 and Q(2) = 0.651. This is at least as good as the best results obtained with the other QSAR methods originally used on the same data sets.
authors.affiliation: Institute of Biomedical Chemistry, Russian Academy of Medical Sciences, Moscow, Russia. alexey.lagunin@ibmc.msk.ru
authors.forename: A A
authors.initials: AA
authors.lastname: Lagunin
authors.forename: A V
authors.initials: AV
authors.lastname: Zakharov
authors.forename: D A
authors.initials: DA
authors.lastname: Filimonov
authors.forename: V V
authors.initials: VV
authors.lastname: Poroikov
mesh_terms: D048908:Aliivibrio fischeri / Q000187:drug effects; D000818:Animals; D048408:Chlorella vulgaris / Q000187:drug effects; D006841:Hydrocarbons, Aromatic / Q000737:chemistry / Q000633:toxicity; D008956:Models, Chemical; D010636:Phenols / Q000737:chemistry / Q000633:toxicity; D021281:Quantitative Structure-Activity Relationship; D013450:Sulfones / Q000737:chemistry / Q000633:toxicity; D013769:Tetrahymena pyriformis / Q000187:drug effects; D023382:Toxicity Tests, Acute / Q000379:methods*
chemical_list: D006841:Hydrocarbons, Aromatic; D010636:Phenols; D013450:Sulfones