Simultaneous Determination, Transfer Behaviors, Degradation, and Risk Assessment of Pesticides and Q-Marker in Angelica sinensis During Decoction

Based on liquid chromatography quadrupole time-of-flight mass spectrometry (LC-Q-TOF/MS), a high-throughput method was developed and validated for the simultaneous detection of 270 pesticides and two quality markers (Q-markers)—ferulic acid and ligustilide—in Angelica sinensis (AS) decoction. Among 50 batches of commercial samples, 15 pesticides were detected. This study dynamically monitored the effects of processing on the content of these 15 pesticides and the two Q-markers. The results showed that distinct differences were observed in the transfer behaviors of the pesticides and Q-Markers during soaking and the first and secondary boiling stages. The decoction transfer rates were calculated and incorporated to establish a risk assessment model applicable to AS. During the decoction, density functional theory (DFT) analysis, combined with LC-Q-TOF/MS confirmation, was employed to elucidate the thermal degradation mechanism of chlorpyrifos. DFT-based thermodynamic analysis was used to explain the significant differences in thermal loss between ferulic acid and ligustilide.