QSAR Study for the Toxicity of Nitroaromatics to the Fathead Minnow

Abstract

Abstract: The net charges(Q_c, Q_N,Q_-NO₂) of 50 nitroaromatic compounds were predicted by the quantum chemical method CNDO/2; the energy of the lowest unoccupied molecular orbital (E_LUMO) ,the energy of the highest occupied molecular orbital(E_HOMO), the difference of heat of formation (△(△H_f)) and the moment of dipole(μ) of 42 nitroaromatics compounds were predicted by MNDO. The relationship of structure-activity was analyzed with the toxicity 96h-LC₅₀of the fathead minnow by using the seven quantum chemical parameters. Through statistical analysis, QSARmodel was yielded as follows:-1gLC₅₀=11. 35-1. 28E_LUMO-9.17Q_N+0. 46E_HOMO-0.12μ n=35,r=0.920,s=0.298 The equation and those quantum chemical parameters were used to discuss the toxicity mechanism of the compounds studied here in fish.

Key words: Nitroaromatics, Quantum chemical parameter, QSAR study, Toxicity

TrendMD:

LANG Pei-Zhen, LU Guang-Hua . QSAR Study for the Toxicity of Nitroaromatics to the Fathead Minnow[J]. Chem. J. Chinese Universities, 1995, 16(7): 1083.

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QSAR Study for the Toxicity of Nitroaromatics to the Fathead Minnow

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