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

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Author(s): Kamyar Arman | Ehsan Aghayani

Journal: Environmental Skeptics and Critics
ISSN 2224-4263

Volume: 2;
Issue: 2;
Start page: 46;
Date: 2013;
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Keywords: organic pollutants | textile wastewaters | landfill leachate | LC-APCI-MS | QSRR | Levenberg-Marquardt artificial neural network

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.
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