Using mtlser model and am1 hamiltonian in quantitative structure-activity relationship studies of alkyl (1-phenylsulfonyl)cycloalkane-carboxylates

Based on MTLSER model and quantum chemical descriptors computed by the AM1 hamihonian, two Quantitative Structure-Activity Relationship (QSAR) equations for 28 alkyl (1-phenylsuffonyl) cycloalkane-carbonylates were obtained. Polarizability is the most sipiftcant term influencing toxicity. The toxicity increased with the increase of polarizability and the most negative net atomic charges on oxygen atoms in the sulfone group of the compounds and decreased with the increase of dipole moment and the most positive net atomic charges on a hydrogen atom of the compounds. This study proved the advantages of the MTLSER model. (a) The quantum chemical descriptors in the model can be easily and precisely obtained by computation instead of experiment, a large amount of expenses and time can be saved; (b) The quantum chemical descriptors have clear physicochemical interpretations, and interpretation of the correlation equations can suggest modes of interaction between toxicants and organisms; (c) The MTLSER mode can be used for compounds for which the solvatochromic parameters are not available.