Qsar Studies for Predition of Cation Toxicity

The quantitative structure-activity relationship approach used for modeling and predictions of variety biological/toxic effects is mainly applied for investigation of organic compounds. However, the approach could be also successfully used in cases where the toxic response should be predicted for inorganic chemicals. While molecules of organic compounds reflect their properties as a whole, the inorganic compounds dissociate in various degrees and the properties have to be thus attributed to anions, cations, or undissociated molecules. Depending of each specific case different descriptors could be used for modeling and further screening of chemicals of interest. The aim of this study is to present some examples for QSAR applications used for prediction of cation toxicity.