ESTIMATION OF WATER SOLUBILITY FROM ATOM-TYPE ELECTROTOPOLOGICAL STATE INDICES

Jarmo Huuskonen

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ESTIMATION OF WATER SOLUBILITY FROM ATOM-TYPE ELECTROTOPOLOGICAL STATE INDICES

机译：从原子型电拓扑状态指数估算水的溶解度

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Based on the atom-type electrotopological state(E-state)indices, a quantitative structure-property relationship model for the prediction of aqueous solubility for a diverse set of 745 organic compounds is presented. The multiple linear regression analysis was used to build the models. A training set of 674 compounds, containing 349 liquids and 325 solids and having a range of aqueous solubility(log S)values from 2.77 to - 11.62, was obtained from the literature. For this set, the squared correlation coefficient and standard deviation for a linear model with 31 atom-type E-state indices and three simple correction factors were r~2 =0.94 and s=0.58(log units), respectively.

机译：基于原子类型的电拓扑状态（E-状态）指标，提出了一种定量结构-性质关系模型，用于预测一组745种有机化合物的水溶性。多元线性回归分析用于建立模型。从文献中获得了674种化合物的训练组合，其中包含349种液体和325种固体，并且其水溶性（log S）值范围从2.77到-11.62。对于该集合，具有31个原子型E状态指数和三个简单校正因子的线性模型的平方相关系数和标准偏差分别为r〜2 = 0.94和s = 0.58（对数单位）。

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《Environmental toxicology and chemistry》 |2001年第3期|p.491-497|共7页
作者
Jarmo Huuskonen;
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作者单位

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
原文格式 PDF
正文语种 eng
中图分类环境卫生、环境医学;毒物学（毒理学）;化学工业废物处理与综合利用;
关键词
Water solubility; Estimation; Electrotopological state;

机译：水溶性;估计;电拓扑状态;

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1. Prediction of aqueous solubility for a diverse set of organic compounds based on atom-type electrotopological state indices. [J] . Huuskonen J, Rantanen J, Livingstone D European Journal of Medicinal Chemistry: Chimie Therapeutique . 2000,第12期

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ESTIMATION OF WATER SOLUBILITY FROM ATOM-TYPE ELECTROTOPOLOGICAL STATE INDICES

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