QSAR modeling of dye ecotoxicity

Abstract

Dyes have a long history, beginning in ancient times, when natural plant and insect sources were used to create them. Although they are important components in our daily lives, various synthetic dyes have been found to be toxic to human, animal, and plant health, and to the environment. The complexity and costs of the experimental methods used to study dye toxicity and to treat dyeing wastewaters have guided researchers to study theoretical alternative (nonanimal) approaches, which are less expensive. Quantitative structure–activity/property relationship (QSAR/QSPR) techniques can be used for complementary knowledge of in vivo effects in both animals and humans, and for avoiding expensive experimental effluent treatment processes. In this chapter, QSAR/QSPR methods employed in the estimation of dye ecotoxicity are presented. QSAR models reported in the literature for acute toxicity, allergenicity, mutagenicity, carcinogenicity, degradation products, animal and plant toxicity, abiotic degradation and decoloration, bioelimination and bioreduction, and adsorption removal of dyes are analyzed and discussed. QSAR/QSPR techniques combined with virtual screening approaches constitute a powerful tool in the design of dyes with improved ecotoxicological properties.