Toxicity effect of substituted benzenes in oilfield wastewater by molecular orbital method

Abstract

Abstract: The quantum parameters of energy of highest occupied molecular orbital (E_HOMO), energy of lowest unoccupied molecular orbital (ELUMO), energy of next highest occupied molecular orbital (E_NHOMO), energy of next lowest unoccupied molecular orbital (E_NLUMO), heat of molecular formation(△Hf₀) and dipole moment (μ) of 55 substituted benzenes are calculated based on MOPACsoftware of molecular orbital AM1 method. The QSAR model of multiple descriptors was established by the above parameters and the parameters of first-order valence-corrected molecular connectivity index (¹X^v), octanol-water partition coefficient (logP), observed 30 min-EC₅₀ values of photobacteria. The QSAR model of 55 substituted benzenes was also established by two parameters of ¹X^vand E_HOMO. The toxicity mechanism of different substitutions was discussed. Results showed that the combination of quantum and physio-chemical parameters was very useful in predicting biological activity of substituted benzenes in oilfield wastewater. The quantum parameters were ideal parameters in describing the toxicity of organic compounds in oilfield wastewater.

CLC Number:

X173

JI Guodong, SUN Tiehang, SUI Xin. Toxicity effect of substituted benzenes in oilfield wastewater by molecular orbital method[J]. Chinese Journal of Applied Ecology, 2002, (4): 471-475.

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