eng Science and Education Publishing Journal of Materials Physics and Chemistry 2333-4444 2026-05-07 14 1 1 10 10.12691/jmpc-14-1-1 JMPC20261411 article DIOMANDE S¨¦kou 1 DJABAN Akoua D¨¦borah 1 KONATE Mory Latif 1 KONE Soleymane 2 Department of Agro-Industrial Sciences and Technologies (AIST), UFR Agriculture, Halieutic Resources and Agro-Industry (AHRAI), University of San Pedro, San Pedro, Ivory Coast Department of Sciences of Structure and Matter (SSMT), Laboratory of Constitution and Reaction of Matter (LCRM), University of F¨¦lix Houphou?t-Boigny, Abidjan, Ivory Coast This QSAR study was carried out on a series of twenty-five (25) amides herbicides and highlights the importance of four (4) key descriptors that contribute to the lethal dose . These are polarizability (Pol), lipophilicity (LogP), total energy (), and chemical potential (µ). First, the molecular descriptors were determined using the DFT method with the B3LYP/6-31+G(d,p) theory level. Next, the theoretical lipophilicity was calculated using the open-source software A/LogPS 2.1. These descriptors were combined with biological activity using multiple linear regression (MLR) to develop the model. Finally, the domain of applicability (DA) was defined to avoid any hazardous extrapolation, and it appears that all molecular structures can be used through modulation for the prediction of new analogs. These must contain key groups such as halogens (I, Br, Cl), delocalized ¦Ð systems (benzene ring, conjugated double bonds), and sulfur- or phosphorus-containing groups in their respective structures in order to exhibit optimal activity. https://pubs.sciepub.com/jmpc/14/1/1/jmpc-14-1-1.pdf Amide herbicide Lethal dose QSAR DFT