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In Journal of hazardous materials

The liposome/water partition coefficient (Klip/w) is a key parameter to evaluate the bioaccumulation potential of pollutants. Considering that it is difficult to determine the Klip/w values of all pollutants through experiments, researchers gradually developed models to predict it. However, there is currently no research on how to comprehensively evaluate prediction models and recommend a compelling optimal modeling method. To remedy the defect of single parameters in a traditional model comparison, the TOPSIS evaluation method, based on entropy weight, was first proposed. We use this method to comprehensively evaluate models from multiple angles in this study. Thirty QSPR models, including 3 descriptor dimension reduction methods and 10 algorithms (belonging to 4 tribes), were used to predict Klip/w and verify the effectiveness of the comprehensive assessment method. The results showed that RF (descriptor dimension reduction method), symbolism (tribes) and RF (algorithm) exhibited significant advantages in establishing the Klip/w value prediction model. At present, the application of TOPSIS in environmental model evaluations is almost absent. We hope that the proposed TOPSIS evaluation method can be applied to more chemical datasets and provide a more systematic and comprehensive basis for the application of the QSPR model in environmental studies and other fields.

Zhu Tengyi, Yu Yan, Tao Tianyun


Comprehensive evaluation method, Descriptor dimension reduction method, Liposome/water partition coefficient, ML algorithm, QSPR models