根据分子连接性指数估算非极性有机污染物的吸附系数

ESTIMATION OF ADSORPTION COEFFICIENT VALUES OF NONPOLAR ORGANIC COMPOUNDS BASED ON MOLECULAR CONNECTIVITY INDICES

根据分子拓扑理论，研究了分子连接性指数与有机污染物吸附系数的关系。通过对300种有机化合物的’x与logKoc进行回归分析，发现1x与非极性化合物Koc的对数有很好的线性关系。当在模型中引入1Xv、2X和2Xv时，计算的准确度进一步提高。在研究的99种非极性化合物中，55％的估算误差在0．2个对数单位之内。据此建立了根据分子连接性指数估算非极性有机污染物Koc的定量模型。

Relationship betWeen the molecular connectivity indices and adsorption coefficient (Koc) of nonpolar organic compounds was investigated based on molecular topology.Close linear relationship belween 'X and logKoc of nonpolar compounds was revealed by the regressive analysis of 'X and logKoc of 300 organic compounds. Calculation accuracy would be further improved as 1Xv, 2X and 2X v were introduced intO the model. Fifty five Percent of the estimated error was within 0.2 log unit for 99 nonpolar compounds studied. A quantitative model was developed for estimating Koc of nonpolar organic POllutant based on molecular connectivity indices.