Chemosphere 178 (2017) 411e423
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Chemosphere journal homepage: www.elsevier.com/locate/chemosphere
Using quantum chemical modeling and calculations for evaluation of cellulose potential for estrogen micropollutants removal from water effluents Amin Ghasemi d, Milad Asgarpour Khansary a, Azam Marjani b, *, Saeed Shirazian c a
Young Researchers and Elite Club, South Tehran Branch, Islamic Azad University, Tehran, Iran Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran Department of Chemical Sciences, Bernal Institute, University of Limerick, Limerick, Ireland d School of Metallurgy and Materials Engineering, Iran University of Science & Technology, Tehran, Iran b c
h i g h l i g h t s The suitability of cellulose for estrogens micropollutants removal from water effluent. Eight estrogens including Estradiol, Estrone, Testosterone, Progesterone, Estriol, Mestranol, Ethinylestradiol and Diethylstilbestrol. Sorption curves were obtained using quantum chemical calculations. Cellulose cannot be a reliable choice of sorbent for removal of Estrone and Estradiol. Cellulose can be used for Diethylstilbestrol, Mestranol, Testosterone and Progesterone removal.
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Article history: Received 11 January 2017 Received in revised form 15 February 2017 Accepted 28 February 2017 Available online 3 March 2017
This paper is devoted to investigate the suitability of cellulose for estrogens micropollutants removal from water effluent. For this purpose, the sorption of eight estrogens including Estradiol, Estrone, Testosterone, Progesterone, Estriol, Mestranol, Ethinylestradiol and Diethylstilbestrol were investigated. The charge density profiles and sorption curves were obtained and discussed using quantum chemical calculations where the Accelrys Materials Studio software and COSMO-SAC model were employed. The geometry optimization of compound molecule and energy minimizations was performed using the Dmol3 Module and density functional theory of generalized gradient approximate and Volsko-WilkNusair functional. We found that cellulose cannot be a reliable choice of sorbent for removal of Estrone and Estradiol, but it is a poor choice of sorbent for removal of Estriol, Ethinylestradiol. Cellulose can be used for Diethylstilbestrol, Mestranol, Testosterone and Progesterone removal from estrogens containing effluents. © 2017 Elsevier Ltd. All rights reserved.
Handling Editor: Jian-Ying Hu Keywords: Cellulose Estrogens Sorption Prediction COSMO theory Water effluent
1. Introduction The contribution of human activity and sources in environmental pollution have increased micropollutants content of water which is emerging as a serious global problem that might affect environmental and human health (Jobling et al., 1998; Tyler et al.,
* Corresponding author. E-mail addresses:
[email protected] (M. Asgarpour Khansary), azam.
[email protected] (A. Marjani). http://dx.doi.org/10.1016/j.chemosphere.2017.02.152 0045-6535/© 2017 Elsevier Ltd. All rights reserved.
1998; Younes, 1999; Gabriel et al., 2008; Schafer et al., 2011; Asgarpour Khansary et al., 2016; Khansary et al., 2017). Pesticides, pharmaceuticals, personal care products, plasticizers, antibiotics, hormones, endocrine disrupters and etc. are of various types of micropollutants that are released to the environment. Due to their persistence, they might accumulate in the environment and have measurable concentrations in water effluents. Relatively high concentrations of micropollutants such as pharmaceuticals and antidepressants have caused concern of exposure from drinking € rner et al., 2000; Zuccato et al., 2000; Johnson and water (Ko Sumpter, 2001; Kolpin et al., 2002; Williams et al., 2003; Schultz
