• 关键词：解析计算  分子表面积  酚取代衍生物  正辛酚/水分配系数  代基当量

• 基金项目：国家自然科学基金

• 张大仁
• 中国科学院生态环境研究中心,北京 100085

• 摘要：详细列出了分子表面积计算中所用的公式,并详尽他说明了所涉及各量的计算方法和应注意的问题,在此基础上编写的SASA程序成功地应用于酚取代衍生物,所得表面积对于氯代酚能很好地预言其正辛醇/水分配系数。但对于带7种不同取代基的酚取代衍生物,除了分子表面积,还必须引入代基当量作描述变量,才能较好地预言其正辛醇/水分配系数,而且个别化合物应被看作outlier,不能正确地被预言。

• Abstract：Formulas of computing molecular surface areas were presented and computation methods were described. SASA program was coded on the basis of these results and was successfully applied on substitutive derivatives of phenol. For chlorophenols the molecular octanol/water partition coefficient was predicted. But for 31 substitutive derivatives of phe-nol with 7 substituents，besides molecular surface area，substituent equivalent is also neces-sary for predicting partition coefficients，and two compounds were outliers.

• Key words：analytical calculatoin  molecular surface area  octanol/water partition coef-ficient  substituent equivalent

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