Literature Review of (Q)SAR Modelling of Nanomaterial Toxicity

  • Ceyda Oksel
  • Cai Y. Ma
  • Jing J. Liu
  • Terry Wilkins
  • Xue Z. WangEmail author
Part of the Advances in Experimental Medicine and Biology book series (AEMB, volume 947)


Despite the clear benefits that nanotechnology can bring to various sectors of industry, there are serious concerns about the potential health risks associated with engineered nanomaterials (ENMs), intensified by the limited understanding of what makes ENMs toxic and how to make them safe. As the use of ENMs for commercial purposes and the number of workers/end-users being exposed to these materials on a daily basis increases, the need for assessing the potential adverse effects of multifarious ENMs in a time- and cost-effective manner becomes more apparent. One strategy to alleviate the problem of testing a large number and variety of ENMs in terms of their toxicological properties is through the development of computational models that decode the relationships between the physicochemical features of ENMs and their toxicity. Such data-driven models can be used for hazard screening, early identification of potentially harmful ENMs and the toxicity-governing physicochemical properties, and accelerating the decision-making process by maximising the use of existing data. Moreover, these models can also support industrial, regulatory and public needs for designing inherently safer ENMs. This chapter is mainly concerned with the investigation of the applicability of (quantitative) structure-activity relationship ((Q)SAR) methods to modelling of ENMs’ toxicity. It summarizes the key components required for successful application of data-driven toxicity prediction techniques to ENMs, the published studies in this field and the current limitations of this approach.


Nanomaterial toxicity Nanotoxicology QSAR NanoSAR In silico toxicity prediction 



The authors would like to acknowledge financial support from EU FP7 (Project: 236215, –Managing Risks of Nanomaterials (MARINA)) and the UK Department for Environment, Food & Rural Affairs (Project: 17857, Development and Evaluation of QSAR Tools for Hazard Assessment and Risk Management of Manufactured Nanoparticles) in support of the EU FP7 project entitled NANoREG: A common European approach to the regulatory testing of nanomaterials (FP7-NMP-2012-LARGE). We are also grateful to Kirsten Rasmussen for her comments and suggestions on an earlier version of this manuscript.


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Copyright information

© Springer International Publishing AG 2017

Authors and Affiliations

  • Ceyda Oksel
    • 1
  • Cai Y. Ma
    • 1
  • Jing J. Liu
    • 1
    • 2
  • Terry Wilkins
    • 1
  • Xue Z. Wang
    • 1
    • 2
    Email author
  1. 1.Institute of Particle Science and Engineering, School of Chemical and Process EngineeringUniversity of LeedsLeedsUK
  2. 2.School of Chemistry and Chemical EngineeringSouth China University of TechnologyGuangzhouChina

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