Prediction of biodegradation rate constants of hydroxylated polychlorinated biphenyls by fungal laccases from Trametes versicolor and Pleurotus ostreatus
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1255133
- author
- Jiang, G. X. ; Niu, J. F. ; Zhang, S. P. ; Zhang, Z. Y. and Xie, Bin LU
- organization
- publishing date
- 2008
- 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
- 2016-04-01 11:58:24
- date last changed
- 2022-01-26 21:00:32
@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}}, keywords = {{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}}, doi = {{10.1007/s00128-008-9433-6}}, volume = {{81}}, year = {{2008}}, }