A structural analogue approach to the prediction of the octanol-water partition coefficient |
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Authors: | Sedykh Aleksandr Y Klopman Gilles |
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Affiliation: | Department of Chemistry, Case Western Reserve University, 10900 Euclid Ave, Cleveland, Ohio 44106, USA. |
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Abstract: | A new strategy for the calculation of n-octanol/water partition coefficients is presented. Log P calculations of unknown chemicals are based on their closest structural analogues from a database of molecules with known experimental log P values. The contribution of the differing molecular parts is then estimated from a compilation of fragment contributions. Such a strategy is found to be superior to conventional group contribution methods and promises an overall enhancement of the prediction's accuracy. |
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