Towards modeling the generation of the transformation products of carbamazepine in polishing and oxidation water treatment processes

IF 9.7 1区 环境科学与生态学 Q1 ENGINEERING, ENVIRONMENTAL
Jeanne Trognon, Jean-Marc Choubert, Claire Albasi
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Abstract

Carbamazepine (CBZ) is an anticonvulsant, one of the most commonly detected in surface water, even in areas with low anthropogenic pressure. The CBZ contained in wastewater is poorly removed by conventional secondary processes and requires a polishing stage; oxidation processes in this case are a tried-and-tested options. However, a multitude of reaction pathways occurs and may lead to the generation of many transformation products (TPs) with different physicochemical properties. This work presents an ordinary differential equation (ODE)-based computer model predicting the generation of TPs generated from CBZ oxidation. The aim is to improve our knowledge of the nature, fate and dynamics of such TPs. After calibration using individual datasets taken from the literature, we proposed a global model able to predict the fate of 11 TPs. A sensitivity analysis revealed that 4 primary TPs are instrumental in the model quality: EP-CBZ, 9CHO-CBZ, 2OH-CBZ and 10OH-CBZ. TPs far from CBZ in the reaction pathway are less accurately predicted. Furthermore, the work showed that determining stoichiometric parameters (kstoi) is essential to predict TPs as they exhibit greater sensitivity to them than kinetic constants (k).
对卡马西平在抛光和氧化水处理过程中转化产物的生成进行建模
卡马西平(CBZ)是一种抗惊厥药,是地表水中最常见的一种,即使在低人为压力地区也是如此。废水中所含的CBZ通过常规二级工艺去除效果较差,需要经过抛光处理;在这种情况下,氧化过程是一种久经考验的选择。然而,多种反应途径的发生可能导致产生许多具有不同物理化学性质的转化产物(TPs)。这项工作提出了一个基于常微分方程(ODE)的计算机模型,预测CBZ氧化产生的tp的产生。其目的是提高我们对这类TPs的性质、命运和动态的认识。在使用来自文献的单个数据集进行校准后,我们提出了一个能够预测11个tp命运的全球模型。敏感性分析显示,EP-CBZ、9CHO-CBZ、2OH-CBZ和10OH-CBZ 4种主要tp对模型质量有重要影响。反应途径中远离CBZ的TPs预测较不准确。此外,研究表明,确定化学计量参数(kstoi)对于预测TPs至关重要,因为它们比动力学常数(k)更敏感。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Cleaner Production
Journal of Cleaner Production 环境科学-工程:环境
CiteScore
20.40
自引率
9.00%
发文量
4720
审稿时长
111 days
期刊介绍: The Journal of Cleaner Production is an international, transdisciplinary journal that addresses and discusses theoretical and practical Cleaner Production, Environmental, and Sustainability issues. It aims to help societies become more sustainable by focusing on the concept of 'Cleaner Production', which aims at preventing waste production and increasing efficiencies in energy, water, resources, and human capital use. The journal serves as a platform for corporations, governments, education institutions, regions, and societies to engage in discussions and research related to Cleaner Production, environmental, and sustainability practices.
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