QSAR modelling of organic dyes for their acute toxicity in Daphnia magna using 2D-descriptors

The present study reports quantitative structure-activity relationship (QSAR) models for 22 organic dyes spanning a broad chemical domain to predict their toxicity in Daphnia magna [log (1/EC50)]. Only two-dimensional descriptors with clear physicochemical meaning were used to construct the QSAR models. The process of development, validation, and interpretation of models adheres to the stringent recommendations of the Organization for Economic Cooperation and Development (OECD) guidelines. In this study, the multi-layered stepwise regression method and linear discriminant analysis (LDA) method were employed for the deployment of regression - and classification-based models respectively; however, the final regression-based QSAR models were obtained through the partial least squares (PLS) regression. Additionally, the applicability domain of the developed models was verified. The constructed models should be applicable in the absence of toxicity data of new or untested dye structures, particularly when the compounds fall within the developed models' scope, and also implementable to develop more environmentally friendly alternatives.