Related Experiment Video
Updated: Aug 8, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Theoretical descriptors for the correlation of aquatic toxicity of environmental pollutants by quantitative
A R Katritzky1, D B Tatham, U Maran
1Florida Institute of Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611-7200, USA. katritzky@chem.ufl.edu
Abstract:
Quantitative structure-toxicity relationships were developed for the prediction of aqueous toxicities for Poecilia reticulata (guppy) using the CODESSA treatment. A two-parameter correlation was found for class 1 toxins with R(2) = 0.96, and a five-parameter correlation was found for class 2 toxins with R(2) = 0.92. A five-parameter correlation for class 3 toxins had R(2) = 0.85. The correlations for class 4 toxins were less satisfactory. All the descriptors utilized are calculated solely from the structures of the molecules, which makes it possible to predict unavailable or unknown toxins.
More Related Videos
Related Concept Videos
Toxic Reactions: Overview
Toxicity falls into two primary categories: local and systemic.
Local toxicity appears at the exposure site, such as protein denaturation caused by caustic substances.
In contrast, systemic toxicity requires the toxic agent's absorption and distribution,...
Quantitative Aspects of Drug-Receptor Interaction
Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...
Drug Product Performance: In Vitro–In Vivo Correlation
Dose Response Curve: Conventional Versus Nonmonotonic
Toxicity Testing in Animals

