Abstract
Due to the known bioaccumulation and potential toxicity of chlorinated aromatic compounds, a great deal of effort has been directed to the measurement of their partition coefficients in the octanol/water system. Only recently has a system been described which gives reproducible values of log P > 5.0. Using these values, which indicate an appreciable interaction of adjacent chlorine atoms on the same ring and an even greater interaction between those in the 2,2′,6,6′ positions of biphenyl, it is possible to introduce negative ‘ortho-correction factors’ in the CLOGP algorithm which now should give satisfactory hydrophobicity estimations for structures which have not yet been measured. It is surprising to find that the correction for the chlorine substituents between rings appears additive from one to four. Therefore, it appears that the correction is not directly related to the angle which these substituents force the two rings to attain.
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