Transformation products in the water cycle and the unsolved problem of their proactive assessment: A combined in vitro/in silico approach

详细信息    查看全文

• 作者：Jakob Menz ^{jakob.menz@leuphana.de} ; Anju Priya Toolaram ^{anjutoolaram@yahoo.com} ; Tushar Rastogi ^{tushar.rastogi@leuphana.de} ; Christoph Leder ^{cleder@leuphana.de} ; Oliver Olsson ^{oliver.olsson@leuphana.de} ; Klaus Kü ; mmerer ; ^{klaus.kuemmerer@leuphana.de} ; Mandy Schneider ^{mandy.schneider@leuphana.de}
• 关键词：4-OH PPL ; 4-Hydroxypropranolol ; 5-OH PPL ; 5-Hydroxypropranolol ; 7-OH PPL ; 7-Hydroxypropranolol ; AOP ; Advanced oxidation process ; ANOVA ; Analysis of variance ; DAD ; Diode array detector ; EDA ; Effect-directed analysis ; ESI-IT-MS ; Electrospray ionization ion trap mass spectrometry ; IR ; Induction ratio ; LC-MS ; Liquid chromatography-mass spectrometry ; LBT ; Luminescent bacteria test ; NPOC ; Non-purgeable organic carbon ; PPL ; Propranolol ; (Q)SAR ; (Quantitative) structure-activity-relationships ; ThEL ; The
• 刊名：Environment International
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：98
• 期：Complete
• 页码：171-180
• 全文大小：765 K
• 卷排序：98

文摘

An in vitro/in silico approach for the identification of hazardous TPs was assessed. A mixture of 115 TPs was generated from propranolol using UV irradiation. The emergence of in vitro effects coincided with the occurrence of specific TPs. Hazardous chemical structure elements were identified by (Q)SAR analysis. The proactive identification of hazardous TPs was proven as principally feasible.