Support vector regression and least squares support vector regression for hormetic dose-response curves fitting. 2010

Li-Tang Qin, and Shu-Shen Liu, and Hai-Ling Liu, and Yong-Hong Zhang
Key Laboratory of Yangtze River Water Environment, Ministry of Education, College of Environmental Science and Engineering, Tongji University, Shanghai 200092, PR China.

Accurate description of hormetic dose-response curves (DRC) is a key step for the determination of the efficacy and hazards of the pollutants with the hormetic phenomenon. This study tries to use support vector regression (SVR) and least squares support vector regression (LS-SVR) to address the problem of curve fitting existing in hormesis. The SVR and LS-SVR, which are entirely different from the non-linear fitting methods used to describe hormetic effects based on large sample, are at present only optimum methods based on small sample often encountered in the experimental toxicology. The tuning parameters (C and p1 for SVR, gam and sig2 for LS-SVR) determining SVR and LS-SVR models were obtained by both the internal and external validation of the models. The internal validation was performed by using leave-one-out (LOO) cross-validation and the external validation was performed by splitting the whole data set (12 data points) into the same size (six data points) of training set and test set. The results show that SVR and LS-SVR can accurately describe not only for the hermetic J-shaped DRC of seven water-soluble organic solvents consisting of acetonitrile, methanol, ethanol, acetone, ether, tetrahydrofuran, and isopropanol, but also for the classical sigmoid DRC of six pesticides including simetryn, prometon, bromacil, velpar, diquat-dibromide monohydrate, and dichlorvos.

UI MeSH Term Description Entries
D010575 Pesticides Chemicals used to destroy pests of any sort. The concept includes fungicides (FUNGICIDES, INDUSTRIAL); INSECTICIDES; RODENTICIDES; etc. Pesticide
D004305 Dose-Response Relationship, Drug The relationship between the dose of an administered drug and the response of the organism to the drug. Dose Response Relationship, Drug,Dose-Response Relationships, Drug,Drug Dose-Response Relationship,Drug Dose-Response Relationships,Relationship, Drug Dose-Response,Relationships, Drug Dose-Response
D012997 Solvents Liquids that dissolve other substances (solutes), generally solids, without any change in chemical composition, as, water containing sugar. (Grant & Hackh's Chemical Dictionary, 5th ed) Solvent
D016018 Least-Squares Analysis A principle of estimation in which the estimates of a set of parameters in a statistical model are those quantities minimizing the sum of squared differences between the observed values of a dependent variable and the values predicted by the model. Rietveld Refinement,Analysis, Least-Squares,Least Squares,Analyses, Least-Squares,Analysis, Least Squares,Least Squares Analysis,Least-Squares Analyses,Refinement, Rietveld
D018675 Toxicity Tests An array of tests used to determine the toxicity of a substance to living systems. These include tests on clinical drugs, foods, and environmental pollutants. Tests, Toxicity,Test, Toxicity,Toxicity Test

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