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QUANTITATIVE STRUCTURE--ACTIVITY RELATIONSHIP FOR TOXICITY OF PHENOLS USING REGRESSION ANALYSIS AND NEURAL NETWORK
Author(s): 
Pages: 122-127
Year: Issue:  2
Journal: ACTA SCIENTIAE CIRCUMSTANTIAE

Keyword:  酚类化合物定量结构与毒性相关性拓扑指数疏水性参数范德华体积;
Abstract: 直接应用化合物的分子结构式产生的结构描述参量研究了45个酚类化合物的麻醉毒性和分子结构之间的相关性,用多元回归分析和神经网络法建立了相应的数学模型,并用其预测了5个酚类化合物的麻醉毒性.结果表明,所提取的结构参量较好地反映这类化合物的结构特性,而用神经网络法所得结果优于多元回归分析结果.
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