Abstract
Abstract Bioactive compounds could form aggregates that influence the bio-interactive processes. In this letter, based on π – π stacking models, quantitative aggregation–activity relationship (QAAR) studies were carried out on a series of sulfonylurea herbicides with good solubility. Four QAAR/QSAR models were constructed, which indicated that the bioactivity may strongly depend on both the characters of the dimeric aggregates and the monomer. The QAAR approach based on dimer-aggregates was also applicable for the highly water-soluble sulfonylurea herbicides that can form π – π stacking interactions. It was expected that the QAAR studies based on molecular aggregation state would be applied to other pesticide systems.
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