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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.; Niu, J. F.; Zhang, S. P.; Zhang, Z. Y. and Xie, Bin LU (2008) In Bulletin of Environmental Contamination and Toxicology 81(1). p.1-6
Abstract
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... (More)
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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
biodegradation, laccases, hydroxylated PCBs, QSARs
in
Bulletin of Environmental Contamination and Toxicology
volume
81
issue
1
pages
1 - 6
publisher
Springer
external identifiers
  • wos:000257317600001
  • scopus:42949172048
ISSN
0007-4861
DOI
10.1007/s00128-008-9433-6
language
English
LU publication?
yes
id
3707d2d9-9ddb-4526-bd69-ab154e0f52b5 (old id 1255133)
date added to LUP
2008-10-17 13:40:21
date last changed
2017-01-01 04:43:01
@article{3707d2d9-9ddb-4526-bd69-ab154e0f52b5,
  abstract     = {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.},
  author       = {Jiang, G. X. and Niu, J. F. and Zhang, S. P. and Zhang, Z. Y. and Xie, Bin},
  issn         = {0007-4861},
  keyword      = {biodegradation,laccases,hydroxylated PCBs,QSARs},
  language     = {eng},
  number       = {1},
  pages        = {1--6},
  publisher    = {Springer},
  series       = {Bulletin of Environmental Contamination and Toxicology},
  title        = {Prediction of biodegradation rate constants of hydroxylated polychlorinated biphenyls by fungal laccases from Trametes versicolor and Pleurotus ostreatus},
  url          = {http://dx.doi.org/10.1007/s00128-008-9433-6},
  volume       = {81},
  year         = {2008},
}