Binding mechanisms and QSAR modeling of aromatic pollutant biosorption on Penicillium oxalicum biomass

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 环境化学与生态毒理学国家重点实验室

	Binding mechanisms and QSAR modeling of aromatic pollutant biosorption on Penicillium oxalicum biomass
	Zhang, Yu
刊名	CHEMICAL ENGINEERING JOURNAL
	2011-01-15
卷号	166 期号:2 页码:624—630
中文摘要	The biosorption of eight aromatic compounds with different functional groups by Penicillium oxalicum biomass were investigated. The affinity of the biomass for the eight compounds at pH 6.0 follows the following trend: 1-naphthalenamine > naphthol > benzoic acid > p-toluidine > p-cresol > p-toluic acid > phenol > p-toluenesulfonic acid. Biomass surface was characterized, and it was found that four discrete binding sites, corresponding to carboxyl (pK(a) = 4.0), phosphoric (pK(a) = 7.0), amine (pK(a) = 8.8), and hydroxyl groups (pK(a) = 10.0), were identified on the biomass surface by using the linear programming method (LPM) for the fitting of the titration data and FTIR analysis. The carboxyl and amine groups dominate the biomass surface sites, which might have played an important role in biosorption of organic compounds. Furthermore, the compounds were divided into two groups based on the calculation of ionization degree for toluene derivatives and the comparison on the number of benzene rings for barely ionized compounds. It was found that low ionization degree and high hydrophobicity favor the biosorption for the two groups, respectively. Moreover, a R(adj)(2) of 0.724 between the log of Freundlich coefficient (log K(f)) and log Kow indicated that the hydrophobicity plays role in the sorption of eight organic compounds. The QSAR model with one variable was developed for the first time between log K(f) and polar surface area (PSA) to predict the biosorption behaviors of organic compounds (R(adj)(2) = 0.960) except for p-toluenesulfonic acid (with pK(a) < 0), which also supported the electrostatic attraction and hydrophobicity mechanisms. (C) 2010 Elsevier B.V. All rights reserved.
WOS记录号	WOS:000287106800021
公开日期	2012-10-18
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/7073]
专题	生态环境研究中心_环境化学与生态毒理学国家重点实验室
推荐引用方式 GB/T 7714	Zhang, Yu. Binding mechanisms and QSAR modeling of aromatic pollutant biosorption on Penicillium oxalicum biomass[J]. CHEMICAL ENGINEERING JOURNAL,2011,166(2):624—630.
APA	Zhang, Yu.(2011).Binding mechanisms and QSAR modeling of aromatic pollutant biosorption on Penicillium oxalicum biomass.CHEMICAL ENGINEERING JOURNAL,166(2),624—630.
MLA	Zhang, Yu."Binding mechanisms and QSAR modeling of aromatic pollutant biosorption on Penicillium oxalicum biomass".CHEMICAL ENGINEERING JOURNAL 166.2(2011):624—630.