Abstract
Introduction
A quantitative structure-retention relation (QSRR) study was conducted on the retention times of organic pollutants in textile wastewaters and landfill leachate which was obtained by liquid chromatography-reversed phase-atmospheric pressure chemical ionization-mass spectrometry.
Methods
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) and nonlinear (Levenberg-Marquardt artificial neural network, L-M ANN) methods. Linear and nonlinear models provide good results whereas more accurate results were obtained by the L-M ANN model.
Conclusion
This is the first research on the QSRR of the organic pollutants in textile wastewaters and landfill leachate against the retention time.
Similar content being viewed by others
References
Aires-de-Sousa J, Hemmer MC, Casteiger J (2002) Prediction of H-1 NMR chemical shifts using neural networks. Anal Chem 74:80–90
Ali I, Gupta VK (2007) Advances in water treatment by adsorption technology. Nat Protoc 1(6):2661–2667
Aschi M, D'Archivio AA, Maggi MA, Mazzeo P, Ruggieri F (2007) Quantitative structure-retention relationships of pesticides in reversed-phase high-performance liquid chromatography. Anal Chim Acta 582:235–242
Baczek T, Kaliszan R (2002) Combination of linear solvent strength model and quantitative structure–retention relationships as a comprehensive procedure of approximate prediction of retention in gradient liquid chromatography. J Chromatogr A 962:41–55
Biache C, Ghislain Th, Faure P, Mansuy-Huault L (2011) Low temperature oxidation of a coking plant soil organic matter and its major constituents: an experimental approach to simulate a long term evolution. J Hazard Mater 188:221–230
Bordiga M, Travaglia F, Locatelli M, Coïsson JD, Arlorio MA (2011) Characterisation of polymeric skin and seed proanthocyanidins during ripening in six Vitis vinifera L. cv. Food Chem 127:180–187
Boysen RI, Hearn MTW (2010) High performance liquid chromatographic separation methods. In: Mander L, Liu H-W (eds) Comprehensive natural products II. Elsevier, Amsterdam, pp 5–49, Chapter 9.02
Castillo M, Barceló D (2001) Characterisation of organic pollutants in textile wastewaters and landfill leachate by using toxicity-based fractionation methods followed by liquid and gas chromatography coupled to mass spectrometric detection. Anal Chim Acta 426:253–264
Castillo M, Barceló D, Pereira AS, Aquino Neto FR (1999) Characterization of organic pollutants in industrial effluents by high-temperature gas chromatography–mass spectrometry. Trends Anal Chem 18:26–36
Covaci A, Gheorghe A, Voorspoels S, Maervoet J, Steen Redeker E, Blust R, Schepens P (2005) Polybrominated diphenyl ethers, polychlorinated biphenyls and organochlorine pesticides in sediment cores from the Western Scheldt river (Belgium): analytical aspects and depth profiles. Environ Int 31:367–375
Covarrubias C, García R, Arriagada R, Yánez J, Ramanan H, Lai Z, Tsapatsis M (2008) Removal of trivalent chromium contaminant from aqueous media using FAU-type zeolite membranes. J Membr Sci 312:163–173
Farré M, Pasini O, Alonso MC, Castillo M, Barceló D (2001) Toxicity assessment of organic pollution in wastewaters using a bacterial biosensor. Anal Chim Acta 426:155–165
Ferrand M, Huquet B, Barbey S, Barillet F, Faucon F, Larroque H, Leray O, Trommenschlager JM, Brochard M (2011) Determination of fatty acid profile in cow's milk using mid-infrared spectrometry: interest of applying a variable selection by genetic algorithms before a PLS regression. Chemom Intell Lab Syst 106:183–189
Fragkaki AG, Tsantili-Kakoulidou A, Angelis YS, Koupparis M, Georgakopoulos C (2009) Gas chromatographic quantitative structure–retention relationships of trimethylsilylated anabolic androgenic steroids by multiple linear regression and partial least squares. J Chromatogr A 1216:8404–8420
García-Pérez J, López-Cima MF, Boldo E, Fernández-Navarro P, Aragonés N, Pollán M, Pérez-Gómez B, López-Abente G (2010) Leukemia-related mortality in towns lying in the vicinity of metal production and processing installations. Environ Int 36:746–753
Gomez V, Ferreres L, Pocurull E, Borrull F (2011) Determination of non-ionic and anionic surfactants in environmental water matrices. Talanta 84:859–866
Gupta VK, Ali I (2008) Removal of endosulfan and methoxychlor from water on carbon slurry. Environ Sci Technol 42:766–770
Gupta VK, Ali I, Saini VK (2007) Adsorption studies on the removal of Vertigo Blue49 and Orange DNA13 from aqueous solutions using carbon slurry developed from a waste material. J Colloid Interface Sci 315(1):87–93
Gutiérrez G, Cambiella A, Benito JM, Pazos C, Coca J (2007) The effect of additives on the treatment of oil-in-water emulsions by vacuum evaporation. J Hazard Mater 144:649–654
Gupta VK, Carrott PJM, Ribeiro Carrott MML (2009) Low cost adsorbents: Growing approach to wastewater treatment-a review. Crit Rev Env Sci Tec 39:783–842
Gupta VK, Mittal A, Krishnan L, Mittal J (2006) Removal and recovery of the hazardous azo dye, acid orange 7 through adsorption over waste materials-bottom ash and de-oiled soya. Ind Engg Chem Res 45:1446–1453
Gupta VK, Mittal A, Kurup L, Mittal J (2008) Adsorption of basic fuchsin using waste materials-bottom ash and de-oiled soya as adsorbents. J Colloid Interface Sci 319(1):30–39
Gupta VK, Suhas A (2009) Application of low cost adsorbents for dye removal-a review. J Environ Manag 90:2313–2342
Huang K, Zhao Zh, Hoag GE, Dahmani A, Block PhA (2005) Degradation of volatile organic compounds with thermally activated persulfate oxidation. Chemosphere 61:551–560
Jalali-Heravi M, Noroozian E, Mousavi M (2004) Prediction of relative response factors of electron-capture detection for some polychlorinated biphenyls using chemometrics. J Chromatogr A 1023:247–254
Kaliszan R (1997) Structure, retention in chromatography: a chemometric approach. Harwood Academic Publishers, Amsterdam
Kara S, Güven AS, Okandan M, Dirgenali F (2006) Utilization of artificial neural networks and autoregressive modeling in diagnosing mitral valve stenosis. Comput Biol Med 36:473–483
Kara S, Okandan M (2007) Atrial fibrillation classification with artificial neural networks. Pattern Recognit 40:2967–2973
Mothes F, Reiche N, Fiedler P, Moeder M, Borsdorf H (2010) Capability of headspace based sample preparation methods for the determination of methyl tert-butyl ether and benzene in reed (phragmites australis) from constructed wetlands. Chemosphere 80:396–403
Nash D, Leeming R, Clemow L, Hannah M, Halliwell D, Allen D (2005) Quantitative determination of sterols and other alcohols in overland flow from grazing land and possible source materials. Water Res 39:2964–2978
Noorizadeh H, Farmany A (2010) QSRR models to predict retention indices of cyclic compounds of essential oils. Chromatographia 72:563–569
Noorizadeh H, Farmany A, Noorizadeh M (2011) Quantitative structure retention relationship analysis retention index of essential oils. Quim Nova 34:242–249
Noorizadeh H, Noorizadeh M (2011) QSRR-based estimation of the retention time of opiate and sedative drugs by comprehensive two-dimensional gas chromatography. Med Chem Res (in press)
Petitgirard A, Djehiche M, Persello J, Fievet P, Fatin-Rouge N (2009) PAH contaminated soil remediation by reusing an aqueous solution of cyclodextrins. Chemosphere 75:714–718
Plumb AP, Rowe RC, York P, Brow M (2005) Optimisation of the predictive ability of artificial neural network (ANN) models: a comparison of three ANN programs and four classes of training algorithm. Eur J Pharm Sci 25:395–405
Put R, Heyden YV (2007) Review on modelling aspects in reversed-phase liquid chromatographic quantitative structure–retention relationships. Anal Chim Acta 602:164–172
Ruggieri F, D'Archivio AA, Carlucci G, Mazzeo P (2005) Application of artificial neural networks for prediction of retention factors of triazine herbicides in reversed-phase liquid chromatography. J Chromatogr A 1076:163–169
Todeschini R, Consonni V (2000) Handbook of molecular descriptors. Wiley-VCH, Weinheim
Todeschini R, Consonni V, Mauri A, Pavan M (2003) DRAGON-]Software for the calculation of molecular descriptors; version 3.0 for Windows
Wang M, Wang L, Chang-Chien L (2006) Distribution of polychlorinated dibenzo-p-dioxins and dibenzofurans in the landfill site for solidified monoliths of fly ash. J Hazard Mater 133:177–182
Author information
Authors and Affiliations
Corresponding author
Additional information
Responsible editor: Philippe Garrigues
Rights and permissions
About this article
Cite this article
Noorizadeh, H., Farmany, A. Quantitative structure-retention relationship for retention behavior of organic pollutants in textile wastewaters and landfill leachate in LC-APCI-MS. Environ Sci Pollut Res 19, 1252–1259 (2012). https://doi.org/10.1007/s11356-011-0650-x
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11356-011-0650-x