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

Research output: Journal contributionsJournal articlesResearchpeer-review

Authors

Transformation products (TPs) emerging from incomplete degradation of micropollutants in aquatic systems can retain the biological activity of the parent compound, or may even possess new unexpected toxic properties. The chemical identities of these substances remain largely unknown, and consequently, the risks caused by their presence in the water cycle cannot be assessed thoroughly. In this study, a combined approach for the proactive identification of hazardous elements in the chemical structures of TPs, comprising analytical, bioanalytical and computational methods, was assessed by the example of the pharmaceutically active micropollutant propranolol (PPL). PPL was photo-transformed using ultraviolet (UV) irradiation and 115 newly formed TPs were monitored in the reaction mixtures by LC-MS analysis. The reaction mixtures were screened for emerging effects using a battery of in vitro bioassays and the occurrence of cytotoxic and mutagenic activities in bacteria was found to be significantly correlated with the occurrence of specific TPs during the treatment process. The follow-up analysis of structure-activity-relationships further illustrated that only small chemical transformations, such as the hydroxylation or the oxidative opening of an aromatic ring system, could substantially alter the biological effects of micropollutants in aquatic systems. In conclusion, more efforts should be made to prevent the occurrence and transformation of micropollutants in the water cycle and to identify the principal degradation pathways leading to their toxicological activation. With regard to the latter, the judicious combination of bioanalytical and computational tools represents an appealing approach that should be developed further.

Original languageEnglish
JournalEnvironmental international
Volume98
Pages (from-to)171-180
Number of pages10
ISSN0160-4120
DOIs
Publication statusPublished - 01.01.2017

    Research areas

  • Chemistry - Bioactivity, Biohazards, Chemical analysis, Computational methods, Degradation, Hazards, Mixtures (Q)SAR, Emerging contaminant, Hazard Assessment, Micropollutants, Propranolol, Micropollutant, Hazard assessment, Risk assessment, (Q)SAR

Recently viewed

Publications

  1. The Open Anchoring Quest Dataset: Anchored Estimates from 96 Studies on Anchoring Effects
  2. Analyzing Emotional Styles in the Field of Christian Religion and The Relevance of New Types of Visualization
  3. A generalized α-level decomposition concept for numerical fuzzy calculus
  4. Introduction to the challenges and chances regarding the utilization of nitrogen-rich by-products and waste streams
  5. Failing and the perception of failure in student-driven transdisciplinary projects
  6. Assessing mire-specific biodiversity with an indicator based approach
  7. Improving Human-Machine Interaction
  8. Optimal control strategies for PMSM with a decoupling super twisting SMC and inductance estimation in the presence of saturation
  9. Unlocking knowledge-policy action gaps in disaster-recovery-risk governance cycle
  10. Accuracy and bias of methods used for root length measurements in functional root research
  11. Examining how AI capabilities can foster organizational performance in public organizations
  12. Analysis of the relevance of models, influencing factors and the point in time of the forecast on the prediction quality in order-related delivery time determination using machine learning
  13. Creep behavior of AE42 based hybrid composites
  14. Some surprising differences between novice and expert errors in computerized office work
  15. Development and prospects of degradable magnesium alloys for structural and functional applications in the fields of environment and energy
  16. Comparison of three methods of length compensation in a parallel kinematic and their equivalence conditions