A P Toropova, A A Toropov, G Selvestrel, N Iovine, A Roncaglioni, E Benfenati
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引用次数: 0
Abstract
Water solubility is an important factor in environmental and toxicological science because it determines the mobility, bioavailability, and potential for absorption by living organisms. Higher solubility often correlates with greater environmental mobility, and toxicity is often inversely related to solubility. In this work, the solubility of 4453 compounds in water was examined using quantitative structure-property relationships (QSPR). The effectiveness of the Monte Carlo method, the correlation intensity index (CII), and the Las Vegas algorithm for developing organic compound solubility models is assessed using CORAL software. Both factors (CII and the Las Vegas algorithm) have been shown to improve the statistical quality of the model set for the calibration and validation sets. The average coefficient of determination for the validation set is 0.94 ± 0.01.
期刊介绍：
SAR and QSAR in Environmental Research is an international journal welcoming papers on the fundamental and practical aspects of the structure-activity and structure-property relationships in the fields of environmental science, agrochemistry, toxicology, pharmacology and applied chemistry. A unique aspect of the journal is the focus on emerging techniques for the building of SAR and QSAR models in these widely varying fields. The scope of the journal includes, but is not limited to, the topics of topological and physicochemical descriptors, mathematical, statistical and graphical methods for data analysis, computer methods and programs, original applications and comparative studies. In addition to primary scientific papers, the journal contains reviews of books and software and news of conferences. Special issues on topics of current and widespread interest to the SAR and QSAR community will be published from time to time.
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