title: [Toxicity effect of substituted benzenes in oilfield wastewater by molecular orbital method].
abstract: The quantum parameters of energy of highest occupied molecular orbital (EHOMO), energy of lowest unoccupied molecular orbital (ELUMO), energy of next highest occupied molecular orbital (ENHOMO), energy of next lowest unoccupied molecular orbital (ENLUMO), heat of molecular formation(delta H0f) and dipole moment (mu) of 55 substituted benzenes are calculated based on MOPAC software 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 (1Xv), 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 1Xv and EHOMO. 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.
authors.affiliation: Institute of Applied Ecology, Chinese Academy of Sciences, Shenyang 110016. jiguodong@sina.com
authors.forename: Guodong
authors.initials: G
authors.lastname: Ji
authors.forename: Tiehang
authors.initials: T
authors.lastname: Sun
authors.forename: Xin
authors.initials: X
authors.lastname: Sui
mesh_terms: D001554:Benzene / Q000737:chemistry / Q000633:toxicity*; D007219:Industrial Oils; D007220:Industrial Waste / Q000009:adverse effects*; D015394:Molecular Structure; D010776:Photobacterium / Q000187:drug effects*; D013329:Structure-Activity Relationship; D014865:Waste Disposal, Fluid
chemical_list: D007220:Industrial Waste; D001554:Benzene