Quantitative structure–toxicity relationship of the aquatic toxicity for various narcotic pollutants using the norm indexes

• Two new norm indexes were proposed based on atom characters and position.
• A structure–toxicology relationship model was developed for toxicity prediction.
• This new model is very efficient and provides satisfactory results.
• The method results in significant improvements for narcotics’ toxicity prediction.

The aquatic toxicity value of hazardous contaminants plays an important role in the risk assessments of aquatic ecosystems. The following study presents a stable and accurate structure–toxicity relationship model based on the norm indexes for the prediction of toxicity value (log(LC50)) for 190 diverse narcotic pollutants (96 h LC50 data for Poecilia reticulata). Research indicates that this new model is very efficient and provides satisfactory results. The suggested prediction model is evidenced by R2 (square correlation coefficient) and ARD (average relative difference) values of 0.9376 and 10.45%, respectively, for the training set, and 0.9264 and 13.90% for the testing set. Comparison results with reference models demonstrate that this new method, based on the norm indexes proposed in this work, results in significant improvements, both in accuracy and stability for predicting aquatic toxicity values of narcotic pollutants.

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