多环芳烃测井曲线的计算化学建模

Fatiha Mebarki, Souhaila Meneceur, Abderrhmane Bouafia
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引用次数: 0

摘要

化学计量学方法在研究具有大量理化参数和结构参数的分子大数据集的数学模型(在QSAR分析中的重要性)中,定量结构-毒性关系(QSTR)的建立主要基于QSAR分析中的多元回归分析。最小二乘法在推导16种烃类logow(辛醇-水分配系数)定量结构-毒性关系数据集的QSTR模型中的研究化合物一直使用Hyperchem 6.3软件计算描述符和MINITAB 16进行数据建模。采用最小二乘法建立了两个电子分子描述子(QSER描述子)、HOMO(最高已占据分子轨道)和LUMO(最低未占据分子轨道)、一个QSAR描述子E_H(水合能)的三描述子模型,相关系数r=0.868, S=0.635, R2 = 75.4%, R2ajd=73.7%, Durbin-Watson统计量=1.85277,并采用拟合优度图和线形图进行图形分析。去除异常化合物(毒性化合物)后的新模型统计结果显示,相关系数r=0.9581, S=0.4316,决定系数R2 =91。8%,经校正R2ajd = 89.3%, Durbin-Watson统计量D=2.373,所选三解释变量模型稳健性好,具有良好的适应度。两种有影响的化合物检测和重要的模型和缺失的异常化合物的研究样品。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Modeling of Log Kow of a Series of PAHs using Computational Chemistry
The importance of Chemometrics Methods in Modeling (in QSAR analysis) of the mathematical model’s study of large datasets of molecules with huge numbers of physicochemical and structural parameters quantitative structure-Toxicity relationship (QSTR) are mainly based on multiple regression analysis in QSAR analysis The study of Least Square in deriving QSTR models for datasets of Quantitative Structure-Toxicity relationship on Log kow (Octanol-water partition coefficient) for 16 Hydrocarbons compounds has been using the software Hyperchem 6.3 for computing descriptors and MINITAB 16 for data modeling. A three -descriptors model [two electronics molecules’ descriptors (QSER descriptor), HOMO (is Highest occupied molecular orbital) and LUMO (Lowest unoccupied molecular orbital), one QSAR descriptor E_H (Hydration Energy) by Least Squares with correlation coefficient r=0.868, S=0.635, R2 = 75.4%, R2ajd=73.7% and Durbin-Watson statistic =1.85277 and graphical analysis by diagram of goodness of fit and line plot. The results statistical of new model after removing the aberrant compounds (Toxicity compounds) shows high Coefficient of correlation r=0.9581, S=0.4316, determination coefficient R2 =91. 8%, ajustemed R2ajd = 89.3%, Durbin-Watson statistic D=2.373, Three explanatory Variable model selected is robust and has good fitness. Two influential compounds detected and important the model and absence aberant compounds of the studied sample.
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