Estimation of molecular diffusivity of pure chemicals in water: a quantitative structure-property relationship study

被引：44
|
作者：
Gharagheizi, F. [1 ,2 ]
Sattari, M. [3 ]
机构：
[1] Univ Tehran, Dept Chem Engn, Fac Engn, Tehran, Iran
[2] Shaheed Beheshti Univ, Dept Chem Engn, Med Plants & Drugs Res Inst, Tehran, Iran
[3] RIPI, Div Polymer Sci & Technol, Tehran, Iran
来源：
SAR AND QSAR IN ENVIRONMENTAL RESEARCH | 2009年 / 20卷 / 3-4期
关键词：
molecular diffusivity; water pollution; QSPR; PREDICTION;
D O I：
10.1080/10629360902949534
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A quantitative structure-property relationship (QSPR) study was performed to predict the molecular diffusivity of pure chemicals in water. A genetic-algorithm-based multivariate linear regression (GA-MLR) was applied to select the most statistically effective molecular descriptors for modelling the molecular diffusivity of pure chemicals in water. Based on the selected molecular descriptors, a three-layer feed forward neural network (FFNN) was constructed to predict the property. The obtained results showed that the FFNN was able to predict the molecular diffusivity of pure chemicals in water.
引用
收藏
页码：267 / 285
页数：19
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