Green Chemical Engineering • Vol 6 • No 2
Development of an interpretable QSPR model to predict the octanol-water partition coefficient based on three artificial intelligence algorithms
July 2024 • Ao Yang, Shirui Sun, Qi Lu, Zong Yang Kong, Jaka Sunarso, Weifeng Shen
This study aims to significantly improve existing quantitative structure-property relationship (QSPR) models for predicting the octanol-water partition coefficient (KOW). This is because accurate predictions of KOW are crucial for assessing the environmental behavior and bioaccumulation potential of chemicals. Previous models have reported determination coefficient (R2) values between 0.9451 and 0.9681, and this research seeks to exceed these benchmarks. Three machine learning (ML) models are explored, i.e., feed-…