A comprehensive evaluation of liposome/water partition coefficient prediction models based on the Technique for Order Preference by Similarity to an Ideal Solution (TOPSIS) method: Challenges from different descriptor dimension reduction methods and machine learning algorithms

Abstract

The liposome/water partition coefficient (K_lip/w) is a key parameter to evaluate the bioaccumulation potential of pollutants. Considering that it is difficult to determine the K_lip/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 K_lip/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 K_lip/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.

Keywords: Comprehensive evaluation method; Descriptor dimension reduction method; Liposome/water partition coefficient; ML algorithm; QSPR models.