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• W2076875280 abstract "Cytotoxicity of a diverse set of 227 ionic liquids (taken from UFT/Merck Ionic Liquids Biological Effects Database) containing 94 imidazolium, 53 pyridinium, 23 pyrrolidinium, 22 ammonium, 15 piperidinium, 10 morpholinium, 5 phosphanium, and 5 quinolinium cations in combination with 25 different types of anions to Leukemia Rat Cell Line (IPC-81) was estimated from their structural parameters using quantitative structure - toxicity relationship QSTR methodology. Linear and nonlinear models were developed using genetic algorithm (GA), multiple linear regressions (MLR) and multilayer perceptron neural network (MLP NN) approaches. Robustness and reliability of the constructed models were evaluated through internal and external validation methods. Furthermore, chemical applicability domain was determined via leverage approach. In this work, it was revealed that the cationic moieties make the major contribution to cytotoxicity and the anionic parts play a secondary role in cytotoxicity of the ionic liquids studied here. Structural information represented in this work, can be used for a rational design of safer ILs." @default.
• W2076875280 created "2016-06-24" @default.
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• W2076875280 date "2011-07-01" @default.
• W2076875280 modified "2023-10-14" @default.
• W2076875280 title "Cytotoxicity estimation of ionic liquids based on their effective structural features" @default.
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• W2076875280 doi "https://doi.org/10.1016/j.chemosphere.2011.04.021" @default.
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