Better Metrics for "sustainable by Design": Toward an in Silico Green Toxicology for Green(er) Chemistry

Alexandra Maertens, Hans Plugge

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


Sustainable, green chemistry cannot be successful without a clear way of measuring what makes a chemical "greener". One central tenet of green chemistry is the avoidance of toxicity and improvement of sustainability, yet the metrics to design a less toxic alternative or avoid problematic lifecycle issues are woefully lacking. Toxicologists have limited tools available to provide R&D chemists the necessary guidance in designing less toxic chemicals. Current metrics for the most part cannot assay toxicity in a time frame that is useful for the business cycle. The methodologies typically used for toxicology end points also provide little information that is useful for chemists to improve their sustainable design. Here, we discuss both the problems with existing metrics for assessing toxicity and sustainability, and the steps necessary for better hazard and risk assessment via big data and machine learning for more sophisticated metrics based on in vitro and in silico testing.

Original languageEnglish (US)
Pages (from-to)1999-2003
Number of pages5
JournalACS Sustainable Chemistry and Engineering
Issue number2
StatePublished - Feb 5 2018
Externally publishedYes


  • Computational toxicology
  • Green chemistry
  • Green toxicology
  • Hazard assessment
  • QSAR
  • Risk assessment

ASJC Scopus subject areas

  • Chemistry(all)
  • Environmental Chemistry
  • Chemical Engineering(all)
  • Renewable Energy, Sustainability and the Environment


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