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

Publication Type  Journal Article
Year of Publication  2013
Authors  Kamyar Arman; , Ehsan Aghayani
Journal Title  Environmental Skeptics and Critics
Volume  2
Issue  2
Pages  46-57
Journal Date  06/2013
Short Title  Quantitative structure-retention relationship studies for organic pollutants in textile wastewaters and landfill leachate in LC-APCI-MS
Publisher  International Academy of Ecology and Environmental Sciences
ISSN Number  2224-4263
Key Words  organic pollutants; textile wastewaters; landfill leachate; C-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.

URL  http://www.iaees.org/publications/journals/environsc/articles/2013-2(2)/quantitative-structure-retention-relationship-for-organic-pollutants.pdf
DOI  DOI 10.0000/issn-2224-4263-environsc-2013-v2-0004
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