Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 이태우 | * |
dc.date.accessioned | 2016-08-28T12:08:49Z | - |
dc.date.available | 2016-08-28T12:08:49Z | - |
dc.date.issued | 2012 | * |
dc.identifier.issn | 0013-936X | * |
dc.identifier.other | OAK-8378 | * |
dc.identifier.uri | https://dspace.ewha.ac.kr/handle/2015.oak/222289 | - |
dc.description.abstract | This research used electronic theory to model the biotransformation of 17α-ethinylestradiol (EE 2) under aerobic conditions in mixed culture. The methodology involved determining the Frontier Electron Density (FED) for EE 2 and various metabolites, as well as invoking well-established degradation rules to predict transformation pathways. We show that measured EE 2 metabolites are in good agreement with what is expected based on FED-based modeling. Initiating reactions occur at Ring A, producing metabolites that have been experimentally detected. When OH-EE 2 and 6AH-EE 2 are transformed, Ring A is cleaved before Ring B. The metabolites involved in these pathways have different estrogenic potentials, as implied by our analysis of the log P values and the hydrogen bonding characteristics. The OH-EE 2 and 6AH-EE 2 transformation pathways also show redox-induced electron rearrangement (RIER), where oxidation reactions lead to the reduction of carbon units present along the bond axis. Sulfo-EE 2 appears to be difficult to biotransform. These findings clarify theoretical and practical aspects of EE 2 biotransformation. © 2011 American Chemical Society. | * |
dc.language | English | * |
dc.title | Using electronic theory to identify metabolites present in 17α-ethinylestradiol biotransformation pathways | * |
dc.type | Article | * |
dc.relation.issue | 2 | * |
dc.relation.volume | 46 | * |
dc.relation.index | SCI | * |
dc.relation.index | SCIE | * |
dc.relation.index | SCOPUS | * |
dc.relation.startpage | 760 | * |
dc.relation.lastpage | 768 | * |
dc.relation.journaltitle | Environmental Science and Technology | * |
dc.identifier.doi | 10.1021/es201774r | * |
dc.identifier.wosid | WOS:000299136200027 | * |
dc.identifier.scopusid | 2-s2.0-84855933025 | * |
dc.author.google | Barr W.J. | * |
dc.author.google | Yi T. | * |
dc.author.google | Aga D. | * |
dc.author.google | Acevedo O. | * |
dc.author.google | Harper W.F. | * |
dc.contributor.scopusid | 이태우(15027958000) | * |
dc.date.modifydate | 20240322131455 | * |