Prediction models on biomass and yield of rice affected by metal (oxide) nanoparticles using nano-specific descriptors

Abstract

The use of in silico tools to investigate the interactions between metal (oxide) nanoparticles (NPs) and plant biological responses is preferred because it allows us to understand molecular mechanisms and improve prediction efficiency by saving time, labor, and cost. In this study, four models (C5.0 decision tree, discriminant function analysis, random forest, and stepwise multiple linear regression analysis) were applied to predict the effect of NPs on rice biomass and yield. Nano-specific descriptors (size-dependent molecular descriptors and image-based descriptors) were introduced to estimate the behavior of NPs in plants to appropriately represent the wide space of NPs. The results showed that size-dependent molecular descriptors (e.g., E-state and connectivity indices) and image-based descriptors (e.g., extension, area, and minimum ferret diameter) were associated with the behavior of NPs in rice. The performance of the constructed models was within acceptable ranges (correlation coefficient ranged from 0.752 to 0.847 for biomass and from 0.803 to 0.905 for yield, while the accuracy ranged from 64% to 77% for biomass and 81% to 89% for yield). The developed model can be used to quickly and efficiently evaluate the impact of NPs under a wide range of experimental conditions and sufficient training data.