Computational Tools and Techniques to Predict Aquatic Toxicity of Some Halogenated Pollutants

Abstract

Halogenated organic compounds are usually xenobiotic in nature and used as ingredients for the synthesis of pesticides, solvents, surfactants, and plastics. However, their introduction to the aquatic ecosystems resulted in ecological danger due to their toxic effects. The usual method of toxicity assessment is by performing the experimental approach by considering some model organism. In this aspect the computational techniques such as QSAR (quantitative structure activity relationship) is considered an effective method. By computing several molecular features and the experimental activity, the toxic effect of a compound can be correlated. This chapter describes the aquatic toxicity of the compounds. The information about different computational resources (databases, tools, and modeling tools) have been given. Also, the application of QSAR to predict aquatic toxicity of different halogenated compounds available in the literature has been reviewed.