Editors: Tahmeena Khan, Saman Raza

Computational Toxicology for Drug Safety and a Sustainable Environment

eBook: US $49 Special Offer (PDF + Printed Copy): US $95
Printed Copy: US $70
Library License: US $196
ISBN: 978-981-5196-99-3 (Print)
ISBN: 978-981-5196-98-6 (Online)
Year of Publication: 2023
DOI: 10.2174/97898151969861230101


Computational Toxicology for Drug Safety and a Sustainable Environment is a primer on computational techniques in environmental toxicology for scholars. The book presents 9 in-depth chapters authored by expert academicians and scientists aimed to give readers an understanding of how computational models, software and algorithms are being used to predict toxicological profiles of chemical compounds. The book also aims to help academics view toxicological assessment from the lens of sustainability by providing an overview of the recent developments in environmentally-friendly practices. The chapters review the strengths and weaknesses of the existing methodologies, and cover new developments in computational tools to explain how researchers aim to get accurate results. Each chapter features a simple introduction and list of references to benefit a broad range of academic readers.

List of topics:

1.  Applications of computational toxicology in pharmaceuticals, environmental and industrial practices

2.  Verification, validation and sensitivity studies of computational models used in toxicology assessment

3.  Computational toxicological approaches for drug profiling and development of online clinical repositories

4.  How to neutralize chemicals that kill environment and humans: an application of computational toxicology

5.  Adverse environmental impact of pharmaceutical waste and its computational assessment

6.  Computational aspects of organochlorine compounds: DFT study and molecular docking calculations

7.  In-silico studies of anisole and glyoxylic acid derivatives

8.  Computational toxicology studies of chemical compounds released from firecrackers

9.  Computational nanotoxicology and its applications


Graduate and postgraduate students, academics and researchers in pharmacology, computational biology, toxicology and environmental science programs.


Toxicology is the branch of science related to the study of the toxicity of various chemicals, including their analysis and the determination of toxicity mechanisms. It finds application in various fields like food and pharmaceutical research, product development, and environmental studies. Drug toxicity is a serious issue in drug development and is the reason for almost one-third of drug attrition and late-stage failure, therefore, toxicity analysis of drug candidates at the designing stage and preclinical stage has become a must. While there are several tests and tools to detect the same, they may be costly, cumbersome, and time-consuming, consequently, computational methods and tools are being widely used nowadays to study the ADMET properties of drug candidates so that there is less financial loss and failure at a later stage. This new branch of science is called computational toxicology and it is not just being used in drug development but is also being used to study the toxicity of various chemicals that we are exposed to regularly, be it environmental pollutants, the food we eat, or the various products we use, like medicines, cosmetics, cleaning products, etc. Computational toxicology is a growing and multi-disciplinary research area merging diverse fields like bioinformatics and computer applications with molecular biology and chemistry.

The nine chapters included in this book explain in detail the various computational models, tools and tests that are being used nowadays for the prediction and study of the toxicity of new drug candidates as well as environmental pollutants and other harmful chemicals. The importance of computational toxicology in pharmaceutical and other industries as well as environmental studies has been elaborated on in the very first chapter. The next chapter emphasizes the importance of verification and validation of the various models that are used to assess the toxicity of substances, for more accuracy and reliability of results. One of the chapters reviews the various computational toxicological approaches for drug profiling employed for the generation of data and molecular libraries, which are highly useful in drug development. Another chapter focuses on the use of computational toxicology in environmental studies for the removal of toxins, while in another chapter, computational toxicity studies on firecrackers have been reported. In two more chapters, original research work using in silico studies on harmful chemicals like organochlorine compounds and drug intermediates like anisole and glyoxylic acid derivatives, have been described. The concluding chapter illustrates a more recent application of computational toxicology i.e., nanotoxicology, that can be used to study the toxicity of nanoparticles and nanostructures.

This book aims to provide a comprehensive overview of the recent developments in the field of toxicology with the help of review articles and original research papers that have been authored by expert academicians and scientists. The different chapters elaborate on the strengths and weaknesses of the existing methodologies and describe the newer developments and dimensions in computational tools that can be used for greater accuracy.

The book would be useful for students pursuing post-graduation and research scholars who are pursuing a Ph.D in medicinal or environmental chemistry. Most of the books related to the topic are focused on the applications of computational strategies in medicinal chemistry, but this book is intended to explore the utility of computational strategies in medicinal as well as environmental chemistry, making it quite useful to its target readers.

Tahmeena Khan
Department of Chemistry
Integral University, Lucknow
U.P., India


Saman Raza
Department of Chemistry
Isabella Thoburn College, Lucknow
U.P., India