Journal
JOURNAL OF HAZARDOUS MATERIALS
Volume 164, Issue 1, Pages 182-194Publisher
ELSEVIER
DOI: 10.1016/j.jhazmat.2008.08.022
Keywords
Ionic liquid; Toxicity; PCA; Mathematical model
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Multiple linear regression (MLR), radial basis network (RB), and multilayer perceptron (MLP) neural network (NN) models have been explored for the estimation of toxicity of ammonium, imidazolium, morpholinium, phosphonium, piperidinium, pyridinium, pyrrolidinium and quinolinium ionic liquid salts in the Leukemia Rat Cell Line (IPC-81) and Acetylcholinesterase (AChE) using only their empirical formulas (elemental composition) and molecular weights. The toxicity values were estimated by means of decadic logarithms of the half maximal effective concentration (EC50) in mu M (log(10) EC50). The model's performances were analyzed by statistical parameters, analysis of residuals and central tendency and statistical dispersion tests. The MLP model estimates the log(10) EC50 in IPC-81 and AchE with a mean prediction error less than 2.2 and 3.8%, respectively. (C) 2008 Elsevier B.V. All rights reserved.
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