Quantitative structure-activity relationship of carbamate pesticides based on quantitative reactivity index

Carbamate compounds are widely used in agricultural production. Their mechanism of action is mainly through the covalent bonding with acetylcholinesterase, which will, inhibit its normal biological activity. The abuse of such pesticides has resulted in large amounts of them remaining in the ecological environment, posing a serious threat to the survival safety of the entire ecosystem. In this work, the genetic/partial least squares method was used to study the quantitative structure-activity relationship between carbamate compounds and their acetylcholinesterase inhibitory potency based on the quantitative reactivity index. The calculation results showed that the determination coefficients (R²) of the prediction equations were all above 0.8, and the R² of the leave-one-out method and the bootstrap method were all above 0.7. The R² of the consensus model was 0.823, and the root mean square error was 0.369. In addition, the introduction of the quantitative reactivity index effectively enhanced the interpretation performance of the model, which was helpful to explore and verify the mechanism of action of carbamate and acetylcholinesterase. The model obtained in this work can provide a theoretical basis for the activity prediction and risk assessment of such dangerous compounds.