Research Information System
Other, pp.445-451, 2019
Organophosphorus compounds are often used as pesticides and they are known as major environmentally hazardous chemicals. Conformational analysis and geometry optimizations of all organophosphorus compounds were carried out to determine the most stable structures. Modeling of the molecules was performed with DFT at B3LYP/6-31G* level. The solvation effects were computed using CPCM as the solvation model. A quantitative structure-activity relationship (QSAR) study was performed to correlate the toxicity of the organophosphorus compounds with calculated molecular descriptors by multilinear regression. The QSAR equations were validated internally and externally. The correlation coefficient (R2) and cross-validation correlation coefficient (R2CV) were 0.9422 and 0.9192, respectively. These results show that the QSAR equations have both favourable estimation stability and good prediction power.