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Liquid crystal monomers (LCMs), one of the key materials for liquid crystal displays, have been considered as emerging pollutants in recent years. However, the environmental behaviors of LCMs have not yet been well investigated. The toxicity data of 1173 LCMs were calculated by integrated computational simulation methods in this study. It showed that 64.6% LCMs exhibited PBT (persistent, bioaccumulative, and toxic) properties. Based on the results, 1173 LCMs were identified as molecules possessing the highest level of acute toxicity to aquatic organisms. Among which, and a human health risk priority control list about LCMs was generated in this study, among which 435 were classified as requiring priority control LCMs. It was confirmed that LCMs could eventually accumulate in the human body along the aquatic food chain or penetrate the bloodstream through the dermis, thereby causing harm to health by identifying the exposure pathways of LCMs in humans. Additionally, the electronegativity of the side chain group of LCMs is the main factor causing toxicity differences; therefore, the LCMs containing halogens presented significant acute and chronic toxic effects. This study provided a more comprehensive understanding of LCMs for the public and scientific strategies for controlling LCMs. [Display omitted] • The environmental behaviors of 1173 LCMs reported in the literature were identified. • All LCMs exhibited the highest level of acute toxicity, especially for crustaceans. • LCMs can bind to various receptors, 435 LCMs pose significant risks to human health. • LCMs accumulate in human bodies through biomagnification and dermal permeation. • The electronegativity of the side chain group of LCMs leads to toxicity differences. [ABSTRACT FROM AUTHOR]