title: Three dimensional structure prediction and proton nuclear magnetic resonance analysis of toxic pesticides in human blood plasma.
abstract: The purpose of this study was to investigate the nuclear magnetic resonance (NMR) assignments of hydrolyzed products extracted from human blood plasma. The correlations between chemical, functional and structural properties of highly toxic pesticides were investigated using the PreADME analysis. We observed that toxic pesticides possessed higher molecular weight and, more hydrogen bond donors and acceptors when compared with less toxic pesticides. The occurrence of functional groups and structural properties was analyzed using (1)H-NMR. The (1)H-NMR spectra of the phosphomethoxy class of pesticides were characterized by methyl resonances at 3.7-3.9 ppm (δ) with the coupling constants of 11-16 Hz (JP-CH3 ). In phosphoethoxy pesticides, the methyl resonance was about 1.4 ppm (δ) with the coupling constant of 10 Hz (JP-CH2 ) and the methylene resonances was 4.2-4.4 ppm (δ) with the coupling constant of 0.8 Hz (JP-CH3 ), respectively. Our study shows that the values of four parameters such as chemical shift, coupling constant, integration and relaxation time correlated with the concentration of toxic pesticides, and can be used to characterise the proton groups in the molecular structures of toxic pesticides.
authors.affiliation: Pesticides Research and Sensors Laboratory, Department of Physics, Hindustan College of Science and Technology, Farah, Mathura-281122 (U.P.), India.
authors.forename: Amit Kumar
authors.initials: AK
authors.lastname: Sharma
authors.forename: Rajeev Kumar
authors.initials: RK
authors.lastname: Tiwari
authors.forename: Mulayam Singh
authors.initials: MS
authors.lastname: Gaur
keywords: 1H-NMR; computational tool; data interpretation; nuclear magnetic resonance (NMR) parameter; relaxation time; toxic pesticide
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