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

Researchers

  1. Zhiyong Xie

Publications

  1. Tree species identity, canopy structure and prey availability differentially affect canopy spider diversity and trophic composition
  2. The case of the composite Higgs
  3. A latent state-trait analysis of current achievement motivation across different tasks of cognitive ability
  4. An empirically grounded ontology for analyzing IT-based interventions in business ecosystems
  5. Learner characteristics and information processing in multimedia learning
  6. Correction to: Operative communication: project Cybersyn and the intersection of information design, interface design, and interaction design (AI & SOCIETY, (2022), 10.1007/s00146-021-01346-2)
  7. Visual-Inertial Navigation Systems and Technologies
  8. Controlling a Bank Model Economy by Sliding Mode Control with Help of Kalman Filter
  9. Lyapunov stability analysis to set up a saturating PI controller with anti-windup for a mass flow system
  10. Editorial: Governance for Sustainable Development in the Face of Ambivalence, Uncertainty and Distributed Power: an Introduction
  11. Improving mechanical properties of chip-based aluminum extrudates by integrated extrusion and equal channel angular pressing (iECAP)
  12. Adding the “e-” to Learning for Sustainable Development
  13. Integration of laboratory experiments into introductory electrical engineering courses
  14. Organizational practices for the aging workforce
  15. Conceptualizing community in energy systems
  16. Effectiveness of an online recovery training for employees exposed to blurred boundaries between work and non-work
  17. Understanding and managing post-acquisition integration as change process