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Full-Text Articles in Physical Sciences and Mathematics
3d-Qsar/Hqsar-Based Analysis Of Bioconcentration And Molecular Modification Of Monophenyl Aromatic Compounds, Qing Li, Wenwen Gu, Yu Li
3d-Qsar/Hqsar-Based Analysis Of Bioconcentration And Molecular Modification Of Monophenyl Aromatic Compounds, Qing Li, Wenwen Gu, Yu Li
Turkish Journal of Chemistry
Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of three-dimensional quantitative structure-activity relationship (3D-QSAR) models were conducted using 36 aromatic compound congeners as the training set and eight aromatic compound congeners as the test set. Logarithms of experimental bioconcentration data (logBCF) were used as dependent variables and the physicochemical properties of the aromatic compound congeners were used as independent variables. Furthermore, the molecular holographic quantitative structure--activity relationship (HQSAR) model constructed by the HQSAR module in Sybyl software was used to establish a method to find molecular activity substitution sites of bioconcentration potential by coupling the molecule …
Evaluation Of The Enrichment And Amplification Effect Of Pentachlorobenzene With Lower Bioconcentration In The Food Chain Before And After Modification, Ruihao Sun, Meijin Du, Yu Li
Evaluation Of The Enrichment And Amplification Effect Of Pentachlorobenzene With Lower Bioconcentration In The Food Chain Before And After Modification, Ruihao Sun, Meijin Du, Yu Li
Turkish Journal of Chemistry
In this paper, in order to construct a 3D quantitative structure--activity relationship (QSAR) model with the chlorobenzene (CB) molecular structure parameter as an independent variable and the octanol-water partition coefficient ($K_{OW})$ as a dependent variable, 9 kinds of CB molecules were used as training sets and 3 kinds of CB molecules were used as test sets. We adopted the QSAR module in the Sybyl-X2.0 software from the Tripos Corporation (USA). The molecular modification of the pentachlorobenzene molecule with low bioconcentration was carried out by combining a three-dimensional contour map and fractional factorial design. The results showed that the toxicity, migration, …