title: Estimation of toxicity of ionic liquids in Leukemia Rat Cell Line and Acetylcholinesterase enzyme by principal component analysis, neural networks and multiple lineal regressions.
abstract: 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 (EC(50)) in microM (log(10)EC(50)). 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)EC(50) in IPC-81 and AchE with a mean prediction error less than 2.2 and 3.8%, respectively.
authors.affiliation: Department of Chemical Engineering, Faculty of Chemistry, Complutense University of Madrid, 28040 Madrid, Spain. jstorre@quim.ucm.es
authors.forename: José S
authors.initials: JS
authors.lastname: Torrecilla
authors.forename: Julián
authors.initials: J
authors.lastname: García
authors.forename: Ester
authors.initials: E
authors.lastname: Rojo
authors.forename: Francisco
authors.initials: F
authors.lastname: Rodríguez
mesh_terms: D000110:Acetylcholinesterase / Q000737:chemistry* / Q000378:metabolism; D000818:Animals; D045744:Cell Line, Tumor; D052578:Ionic Liquids / Q000633:toxicity*; D007928:Lethal Dose 50; D007938:Leukemia; D016014:Linear Models; D016571:Neural Networks, Computer; D025341:Principal Component Analysis; D051381:Rats
chemical_list: D052578:Ionic Liquids; D000110:Acetylcholinesterase