Development of an effective QSAR-based hazard threshold prediction model for the ecological risk assessment of aromatic hydrocarbon compounds.

ABSTRACT

The insufficient hazard thresholds of specific individual aromatic hydrocarbon compounds (AHCs) with diverse structures limit their ecological risk assessment. Thus, herein, quantitative structure-activity relationship (QSAR) models for estimating the hazard threshold of AHCs were developed based on the hazardous concentration for 5% of species (HC5) determined using the optimal species sensitivity distribution models and on the molecular descriptors calculated via the PADEL software and ORCA software. Results revealed that the optimal QSAR model, which involved eight descriptors, namely, Zagreb, GATS2m, VR3_Dzs, AATSC2s, GATS2c, ATSC2i, ω, and Vm, displayed excellent performance, as reflected by an optimal goodness of fit (R2adj = 0.918), robustness (Q2LOO = 0.869), and external prediction ability (Q2F1 = 0.760, Q2F2 = 0.782, and Q2F3 = 0.774). The hazard thresholds estimated using the optimal QSAR model were approximately close to the published water quality criteria developed by different countries and regions. The quantitative structure-toxicity relationship demonstrated that the molecular descriptors associated with electrophilicity and topological and electrotopological properties were important factors that affected the risks of AHCs. A new and reliable approach to estimate the hazard threshold of ecological risk assessment for various aromatic hydrocarbon pollutants was provided in this study, which can be widely popularised to similar contaminants with diverse structures.