Prediction of biodegradation rate constants of hydroxylated polychlorinated biphenyls by fungal laccases from Trametes versicolor and Pleurotus ostreatus

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	Prediction of biodegradation rate constants of hydroxylated polychlorinated biphenyls by fungal laccases from Trametes versicolor and Pleurotus ostreatus
	Jiang, G. X.1; Niu, J. F.1; Zhang, S. P.1,2; Zhang, Z. Y.; Xie, B.3
刊名	BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY
	2008-07-01
卷号	81 期号:1 页码:1-6
关键词	hydroxylated PCBs QSARs laccases biodegradation
ISSN号	0007-4861
其他题名	Bull. Environ. Contam. Toxicol.
中文摘要	Quantitative structure-activity relationship (QSAR) models for fungal laccase-catalyzed degradation of different hydroxylated polychlorinated biphenyls (OH-PCBs) were developed using some fundamental quantum chemical descriptors. The cross-validated Q(cum)(2) values for the two optimal QSAR models are as high as 0.958 and 0.961 for laccases from Trametes versicolor and Pleurotus ostreatus, respectively, indicating good predictive abilities for laccase-catalyzed degradation of OH-PCBs. Results from this study show that increasing heat of formation (Delta H (f)) and frontier molecular orbital energy (i.e. E-LUMO + E-HOMO) values or decreasing frontier molecular orbital energy (i.e. EHOMO-1) and core-core repulsion energy (CCR) values leads to the increase of OH-PCB degradation rates by laccases.
英文摘要	Quantitative structure-activity relationship (QSAR) models for fungal laccase-catalyzed degradation of different hydroxylated polychlorinated biphenyls (OH-PCBs) were developed using some fundamental quantum chemical descriptors. The cross-validated Q(cum)(2) values for the two optimal QSAR models are as high as 0.958 and 0.961 for laccases from Trametes versicolor and Pleurotus ostreatus, respectively, indicating good predictive abilities for laccase-catalyzed degradation of OH-PCBs. Results from this study show that increasing heat of formation (Delta H (f)) and frontier molecular orbital energy (i.e. E-LUMO + E-HOMO) values or decreasing frontier molecular orbital energy (i.e. EHOMO-1) and core-core repulsion energy (CCR) values leads to the increase of OH-PCB degradation rates by laccases.
WOS标题词	Science & Technology ; Life Sciences & Biomedicine
类目[WOS]	Environmental Sciences ; Toxicology
研究领域[WOS]	Environmental Sciences & Ecology ; Toxicology
关键词[WOS]	STRUCTURE-PROPERTY RELATIONSHIPS ; ACUTE TOXICITY ; DEGRADATION ; PCBS ; HYDROCARBONS ; METABOLITES ; MEDIATORS ; KINETICS
收录类别	SCI
原文出处	://WOS:000257317600001
语种	英语
WOS记录号	WOS:000257317600001
公开日期	2013-10-08
内容类型	期刊论文
版本	出版稿
源URL	[http://ir.ipe.ac.cn/handle/122111/2774]
专题	过程工程研究所_研究所（批量导入）
作者单位	1.Beijing Normal Univ, Sch Environm, State Key Lab Water Environm Simulat, Beijing 100875, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, Natl Key Lab Biochem Engn, Beijing 100080, Peoples R China 3.Lund Univ, Ctr Chem, S-22100 Lund, Sweden
推荐引用方式 GB/T 7714	Jiang, G. X.,Niu, J. F.,Zhang, S. P.,et al. Prediction of biodegradation rate constants of hydroxylated polychlorinated biphenyls by fungal laccases from Trametes versicolor and Pleurotus ostreatus[J]. BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY,2008,81(1):1-6.
APA	Jiang, G. X.,Niu, J. F.,Zhang, S. P.,Zhang, Z. Y.,&Xie, B..(2008).Prediction of biodegradation rate constants of hydroxylated polychlorinated biphenyls by fungal laccases from Trametes versicolor and Pleurotus ostreatus.BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY,81(1),1-6.
MLA	Jiang, G. X.,et al."Prediction of biodegradation rate constants of hydroxylated polychlorinated biphenyls by fungal laccases from Trametes versicolor and Pleurotus ostreatus".BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY 81.1(2008):1-6.