基于QSAR模型预测有机污染物在XAD与空气中的分配系数

Abstract
Figure/Table
References
Related Citation (15)

Download: PDF (0 KB) HTML (0 KB)
Export: BibTeX | EndNote (RIS)

Abstract Based on quantitative structure-activity relationship (QSAR), two reliable and efficient models for predicting partition coefficients between polystyrene-divinylbenzene resin (XAD) and air (K_XAD_-A) were developed by using linear (stepwise multiple regression, MLR) and nonlinear (support vector machine, SVM) methods. The data included alcohols, benzenes, polychlorinated biphenyls (PCBs), polycyclic aromatic hydrocarbons (PAHs), and a total of 70 organic pollutants. The determination coefficient (R²_adj) and external validation coefficient (Q²_ext) of the two models are all above 0.930, and substances are all in the defined application domain. The QSAR models both have good robustness and excellent prediction ability. Moreover, the fitting effect of nonlinear (SVM) model is better than linear (MLR) model.

Key words： organic pollutants polystyrene-divinylbenzene resin (XAD) partition coefficients quantitative structure-activity relationship (QSAR)

Received: 07 October 2021

PACS:

X171.5

	Service

	E-mail this article
	Add to my bookshelf
	Add to citation manager
	E-mail Alert
	RSS
	Articles by authors
	ZHU Teng-yi
	CHEN Ying
	CHENG Hao-miao
	SUN Feng
	CONG Hai-bing

Cite this article:

ZHU Teng-yi,CHEN Ying,CHENG Hao-miao等. Prediction of organic pollutions partition coefficients between XAD and air based on QSAR models[J]. CHINA ENVIRONMENTAL SCIENCECE, 2022, 42(5): 2269-2274.

URL:

http://www.zghjkx.com.cn/EN/ OR http://www.zghjkx.com.cn/EN/Y2022/V42/I5/2269

[1]	刘明洋,李会茹,宋爱民,等.环境和人体中氯代/溴代多环芳烃的研究进展——污染来源、分析方法和污染特征 [J]. 中国环境科学, 2021,41(4):1842-1855. Liu M Y, Li H R, Song A M, et al. A review of chlorinated/brominated polycylic aromatic hydrocarbons in the environment and human: Surces, analysis methods and polution characteristics [J]. China Environmental Science, 2021,41(4):1842-1855.
[2]	Hung H, Macleod M, Guardans R, et al. Toward the next generation of air quality monitoring: Persistent organic pollutants [J]. Atmospheric environment, 2013,80(dec.):591-598.
[3]	Weert J D, Smedes F, Beeltje H, et al. Time integrative sampling properties of Speedisk and silicone rubber passive samplers determined by chemical analysis and in vitro bioassay testing [J]. Chemosphere, 2020,259:127498.
[4]	Taylor V F, Buckman K L, Burgess R M. Preliminary investigation of polymer-based in situ passive samplers for mercury and methylmercury [J]. Chemosphere, 2019,234(Nov.):806-814.
[5]	Hearn J, Smelt P L, Wilkinson M C. Porosity in macroreticular resins [J]. Journal of Colloid & Interface Science, 1989,133(1):284-287.
[6]	Okeme J O, Saini A, Yang C, et al. Calibration of polydimethylsiloxane and XAD-Pocket passive air samplers (PAS) for measuring gas-and particle-phase SVOCs [J]. Atmospheric Environment, 2016,143:202-208.
[7]	Bartkow M, Booij K, Kennedy K, et al. Passive air sampling theory for semivolatile organic compounds [J]. Chemosphere, 2005,60(2): 170-176.
[8]	Wania F, Shen L, Lei Y D, et al. Development and calibration of a resin-based passive sampling system for monitoring persistent organic pollutants in the atmosphere [J]. Environ.sci.technol, 2003,37(7): 1352-1359.
[9]	Armitage J M, Hayward S J, Wania F. Modeling the uptake of neutral organic chemicals on XAD passive air samplers under variable temperatures, external wind speeds and ambient air concentrations (PAS-SIM) [J]. Environmental Science & Technology, 2013,47(23): 13546-13554.
[10]	Kamprad I, Goss K U. Systematic investigation of the sorption properties of polyurethane foams for organic vapors [J]. Analytical Chemistry, 2007,79(11):6891.
[11]	Chen D, Wang Q, Li Y, et al. A general linear free energy relationship for predicting partition coefficients of neutral organic compounds [J]. Chemosphere, 2020,247:125869.
[12]	Endo S, Hale S E, Goss K U, et al. Equilibrium partition coefficients of diverse polar and nonpolar organic compounds to polyoxymethylene (POM) passive sampling devices [J]. Environmental Science & Technology, 2011,45(23):10124-10132.
[13]	None. Response to comment on "assessment of PDMS-water partition coefficients: Implications for passive environmental sampling of hydrophobic Organic Compounds"[J]. Environ.sci. Technol., 2010,44 (22):8789-8789.
[14]	Arp H, Endo S, Goss K U. Assessment of PDMS-water partition coefficients: implications for passive environmental sampling of hydrophobic organic compounds. [J]. Environmental Science & Technology, 2010,44(22):8787.
[15]	Chao K P, Wang V S, Liu C W, et al. QSAR studies on partition coefficients of organic compounds for polydimethylsiloxane of solid-phase microextraction devices [J]. International Journal of Environmental Science and Technology, 2018,15:2141-2150.
[16]	Hayward S J, Lei Y D, Wania F. Sorption of a diverse set of organic chemical vapors onto XAD-2resin: Measurement, prediction and implications for air sampling [J]. Atmospheric Environment, 2011, 45(2):296-302.
[17]	Abudour A M, Mohammad S A, Robinson R L,et al. Generalized binary interaction parameters for the Peng–Robinson equation of state [J]. Fluid Phase Equilibria, 2014,383:156-173.
[18]	Fatemi M H, Dorostkar F. QSAR prediction of D2receptor antagonistic activity of 6-methoxy benzamides [J]. European Journal of Medicinal Chemistry, 2010,45(11):4856-4862.
[19]	Changho J, Keum H. Prediction of radical scavenging activities of anthocyanins applying adaptive neuro-fuzzy inference system (ANFIS) with quantum chemical descriptors [J]. International Journal of Molecular Sciences, 2014,15(8):14715.
[20]	Yap C W. PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints [J]. Journal of Computational Chemistry, 2011,32(7):1466-1474.
[21]	Qin H, Chen J, Wang Y, Wang B, et al. Development and assessment of quantitative structure-activity relationship models for bioconcentration factors of organic pollutants [J]. Chinese Science Bulletin, 2009, 54(4):628-634.
[22]	陈宪.基于OECD准则对QSAR/QSPR模型几个重要问题的研究 [D]. 长沙:中南大学, 2013. Chen X. Studies on a few key problems of QSAR/QSPR modeling based on the OECD principles [D]. Changsha: Central South University, 2013.
[23]	Yu X, Wang Y, Yang H, et al. Prediction of the binding affinity of aptamers against the influenza virus [J]. SAR and QSAR in Environmental Research, 2019,30(1):51.
[24]	Poole S K, Poole C F. Sorption properties of styrene–divinylbenzene macroreticular porous polymers [J]. Analytical Communications, 1996,33(10):353-356.
[25]	Parnis J M, Eng A, D Mackay, et al. Characterizing PUF disk passive air samplers for alkyl-substituted PAHs: Measured and modelled PUF-AIR partition coefficients with COSMO-RS [J]. Chemosphere, 2016,145(FEB.):360-364.