Ecotoxicity Databases for QSAR Modeling

  • Shinjita Ghosh
  • Supratik Kar
  • Jerzy LeszczynskiEmail author
Part of the Methods in Pharmacology and Toxicology book series (MIPT)


Industrial chemicals, pharmaceuticals along with illicit drugs (IDs), as well as day-to-day personal care products (PCPs) are documented as contaminants of emerging concerns (CECs). They are environmental pollutants due to their substantial detrimental impacts on the environment through their frequent presence, persistence, and peril to the species living in aquatic, terrestrial, and soil compartments as well as to humans. Although the toxic effects and occurrence concentration of pharmaceuticals and chemicals have been studied and reported for the last three decades, PCPs and IDs are quite neglected substances along with the mixtures and transformation products (TPs) or metabolites of all CECs, in the context of their ecotoxicological risk evaluation. Among various compartments, the effects of CECs are largely documented for aquatic species where often very little information is available with regard to terrestrial and soil toxicity. This deficiency of knowledge has led to greater effort to create new methods and approaches which would measure their occurrence, metabolism, bioaccumulation, and biodegradability followed by the mechanism of action (MOA) behind toxicity to individual living species and ecosystem. This information is very important for risk assessment and risk management along with regulatory decision-making followed by in silico or computational modeling for future ecotoxicity. Thus, the obtained information needs to be documented under a system called “database” based on different categories including chemical class, toxicity testing, test species, environmental compartment-specific, toxicity MOA specific as well as country. Ecotoxicity has a number of open-access and commercial databases which are implemented for risk profiling, regulatory decision-making followed by ecotoxicity prediction of new and untested substances over the years. The present chapter deals with the most commonly used ecotoxicity databases followed by their detailed information so that one can use these databases efficiently in experimental as well as computational research.

Key words

Database Ecotoxicity In silico QSAR Risk assessment Risk management 



S.G. wants to thank NSF-DMR-PREM, Grant#1826886 for financial assistance. S.K. and J.L. are thankful to the National Science Foundation (NSF/CREST HRD-1547754 and NSF/RISE HRD-1547836) for financial support.



Contaminants of emerging concerns


High-throughput screening


Illicit drug


Multiple linear regression


Mechanism of action


National Cancer Institute


No observed effect concentration


National Toxicology Program


Organization for Economic Co-operation and Development


Personal care product


Quantitative structure-activity relationship


Radial basis function neural networks


Sewage treatment plant


Support vector machine


Transformation product


United States Environmental Protection Agency


Water treatment plants


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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2020

Authors and Affiliations

  • Shinjita Ghosh
    • 1
    • 2
  • Supratik Kar
    • 2
  • Jerzy Leszczynski
    • 2
    Email author
  1. 1.School of Public Health, Jackson State UniversityJacksonUSA
  2. 2.Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric SciencesJackson State UniversityJacksonUSA

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