Application of QSAR for the identification of key molecular fragments and reliable predictions of effects of textile dyes on growth rate and biomass values of Raphidocelis subcapitata.

Abstract

The current quantitative structure-activity relationship (QSAR) study seeks to explore the underlying causes of fluctuations in growth rate and biomass of microalgae mainly due to textile dyes. The derived QSAR models cover two endpoints: ErC50 (growth rate) and EbC50 (biomass) of Raphidocelis subcapitata. In order to extract the structural features involved, multiple PLS (partial least squares) models have been developed with easy to interpret and uncomplicated 2D descriptors having proper physico-chemical meaning. These descriptors were calculated from Dragon, SiRMS, and PaDEL-descriptor software. Then, the models were developed initially using stepwise regression followed by partial least squares (PLS) regression, and the model development procedure for both the endpoints (ErC50 and EbC50) followed the stringent Organization for Economic Cooperation and Development (OECD) rules. Later on, the model validation was carried out with statistically significant and internationally accepted metrics (both internally and externally) in both the cases. Next, we have used the "Intelligent Consensus Predictor" tool (available from http://teqip.jdvu.ac.in/QSAR_Tools/DTCLab/) to test the prediction quality with an "intelligent" approach to select multiple models. The estimated prediction quality for the appropriate test sets reveals that the consensus models (CM) surpass the quality shown by individual models (IM) for both the endpoints (ErC50 and EbC50). Finally, the developed models were able to identify the major contributing features (hydrophobic units, unsaturation, saturation, electronegativity, branched atoms and charged fragments) related to aquatic toxicity of textile dyes.