Relationship between the molecular connectivity indices and adsorption coefficient (Koc) of nonpolar organic compounds was investigated based on molecular topology.Close linear relationship belween 1x and logKoc of nonpolar compounds was revealed by the regressive analysis of 1x and logKoc of 300 organic compounds. Calculation accuracy would be further improved as 1xv,2x and 2xv were introduced into the model. Ffty 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.
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Lu Xiao-xia, Tao Shu, Li hang, Piao Hai-shan. ESTIMATION OF ADSORPTION COEFFICIENT VALUES OF NONPOLAR ORGANIC COMPOUNDS BASED ON MOLECULAR CONNECTIVITY INDICES[J]. Acta Pedologica Sinica,1999,36(3):334-340.