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Environmental Skeptics and Critics, 2013, 2(2): 46-57
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Article

Quantitative structure-retention relationship studies for organic pollutants in textile wastewaters and landfill leachate in LC-APCI-MS

Kamyar Arman1, Ehsan Aghayani2
1Department of Environmental Engineering, School of Agricultural Engineering, Payame Noor University, Tehran, Iran
2Dept. of Environmental Health Engineering, Faculty of Health, Shahid Beheshti University of Medical Sciences, Tehran, Iran

Received 21 December 2012;Accepted 25 January 2013;Published online 1 June 2013
IAEES

Abstract
A quantitative structure-retention relation (QSRR) study was conducted on the retention times of organic pollutants in textile wastewaters and landfill leachate which obtained by liquid chromatography-reversed phase-atmospheric pressure chemical ionisation-mass spectrometry (LC-APCI-MS). The genetic algorithm was used as descriptor selection and model development method. Modeling of the relationship between selected molecular descriptors and retention time was achieved by linear (partial least square; PLS) and nonlinear (Levenberg-Marquardt artificial neural network; L-M ANN) methods. Linear and nonlinear methods resulted in accurate prediction whereas more accurate results were obtained by L-M ANN model. This is the first research on the QSRR of the organic pollutants in textile wastewaters and landfill leachate against the retention time.

Keywords organic pollutants;textile wastewaters;landfill leachate;C-APCI-MS;QSRR;Levenberg- Marquardt artificial neural network.



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