Related Experiment Video
Updated: Sep 6, 2026

Chemical Analysis of Water-accommodated Fractions of Crude Oil Spills Using TIMS-FT-ICR MS
Published on: March 3, 2017
[Toxicity effect of substituted benzenes in oilfield wastewater by molecular orbital method]
Guodong Ji1, Tiehang Sun, Xin Sui
1Institute of Applied Ecology, Chinese Academy of Sciences, Shenyang 110016. jiguodong@sina.com
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.
More Related Videos
00:05In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
05:34Efficient Synthesis of Polyfunctionalized Benzenes in Water via Persulfate-promoted Benzannulation of α,β-Unsaturated Compounds and Alkynes
Published on: December 16, 2019
Related Concept Videos
Structure of Benzene: Molecular Orbital Model
Electrophilic Aromatic Substitution: Sulfonation of Benzene
Directing and Steric Effects in Disubstituted Benzene Derivatives
NMR Spectroscopy of Benzene Derivatives
Electrophilic Aromatic Substitution: Chlorination and Bromination of Benzene
Microbial Bioremediation of Hydrocarbons