In the current study, we propose a new quantitative read-across methodology for predicting the toxicity of newly synthesized NPs based on the similarity with structural analogues.

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In this study, the specific surface area of various perovskites was modeled using a novel quantitative read-across structure-property relationship (q-RASPR) approach, which clubs both Read-Across (RA) and quantitative structure-property relationship (QSPR) together. After optimization of the hyper-parameters, certain similarity-based error measures for each query compound were obtained. Clubbing some of these error-based measures with the previously selected features along with the Read-Across prediction function, a number of machine learning models were developed using Partial Least Squares (PLS), ridge regression (RR), linear support vector regression (LSVR), and random forest (RF) regression. Based on the external prediction quality and interpretability, the PLS model was selected as the best predictor which underscored the previously reported results. The finally selected model should efficiently predict specific surface areas of other perovskites for their use in photocatalysis. The new q-RASPR method also appears promising for the prediction of several other property endpoints of interest in materials science.

Quantitative structure–activity relationship (QSAR) modeling is a well-known in silico technique with extensive applications in several major fields such as drug design, predictive toxicology, materials science, food science, etc. Handling small-sized datasets due to the lack of experimental data for specialized end points is a crucial task for the QSAR researcher. In the present study, we propose an integrated workflow/scheme capable of dealing with small dataset modeling that integrates dataset curation, “exhaustive” double cross-validation and a set of optimal model selection techniques including consensus predictions. We have developed two software tools, namely, Small Dataset Curator, version 1.0.0, and Small Dataset Modeler, version 1.0.0, to effortlessly execute the proposed workflow. These tools are freely available for download from . We have performed case studies employing seven diverse datasets to demonstrate the performance of the proposed scheme (including data curation) for small dataset QSAR modeling. The case studies also confirm the usability and stability of the developed software tools.

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