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.


It is a pleasure for me to write a foreword to the book titled, “Computational Toxicology for Drug Safety and a Sustainable Environment” edited by Tahmeena Khan and Saman Raza. Computational toxicology prediction is an important area to explore in present times when new chemical compounds are being developed for different applications. It is pertinent to know the fate of these chemicals on the environment for sustainable development. The book contains nine very informative chapters elaborating on different aspects and applications of computational toxicology for drug development and environmental risk assessment. The content of the book is well-written by eminent academicians and it will surely enlighten the readers to get acquainted with computational toxicology. An array of important topics like validation and sensitivity studies of computational models, computational approaches for drug profiling and development etc. has been included in the book. The book also reports original computational studies being done with chemical compounds to show the practical implementation of computational approaches. I recommend this book and hope it would be very useful to readers interested in toxicological studies.

M. Shaheer Akhtar
Jeonbuk National University
Jeonju, South Korea