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Ecotoxicity Databases for QSAR Modeling

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

Abstract

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 

Notes

Acknowledgments

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.

Glossary

CEC

Contaminants of emerging concerns

HTS

High-throughput screening

ID

Illicit drug

MLR

Multiple linear regression

MOA

Mechanism of action

NCI

National Cancer Institute

NOEC

No observed effect concentration

NTP

National Toxicology Program

OECD

Organization for Economic Co-operation and Development

PCP

Personal care product

QSAR

Quantitative structure-activity relationship

RBFNN

Radial basis function neural networks

STP

Sewage treatment plant

SVM

Support vector machine

TP

Transformation product

USEPA

United States Environmental Protection Agency

WTP

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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