Sensitivity, specificity, and accuracy of predictive models on phenols toxicity

The investigation of how the influential affect the metrics and predictivity of multiple linear regressions on a set of phenolic compounds with toxicity on Tetrahymena pyriformis is presented. The investigation of influential was conducted using standardized residuals (ri-model) and Cook’s distance (Di-model) approaches. The applied approaches let to improvement of model’s metrics, robustness and accuracy on the investigated sample. Overall, the ri-model proved higher accuracy and robustness in terms of sensitivity while D -model proved robustness in terms of specificity. Characterization of the withdrawn eywords: uantitative structure–activity relationship QSAR) esiduals (ri) at-matrix leverage (hi) ook’s distance (Di) i compounds is essential for advance in developing models for the toxicity of phenols. © 2013 Elsevier B.V. All rights reserved.