volume 1, issue 4, P266-275 2010
DOI: 10.5155/eurjchem.1.4.266-275.59
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Abstract: A quantitative structure-property relationship (QSPR) study was performed to develop models that relate the structures of 133 polychlorinated biphenyls to their n-octanol-water partition coefficients (log Kow). Molecular descriptors were derived solely from 3D structures of the molecules. The genetic algorithm-partial least squares (GA-PLS) method was applied as a variable selection tool. The partial least square (PLS) method was used to select the best descriptors and the selected descriptors were used as in…

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