Fragment aliphatic hydrocarbon - water

With only few exceptions, most log P programs refer to the octanol-water system. Based on Rekker s fragmental constant approach, a log P calculation for aliphatic hydrocarbon-water partitioning has been reported [96]. Another more recent approach to alkane-water log P and log D is based on the program VolSurf [97]. It is believed that these values may offer a better predictor for uptake in the brain. 

Mannhold, R., Rekker, R. F. The hydrophobic fragmental constant approach for calculating log P in octanol/ water and aliphatic hydrocarbon/water systems. Perspect. Drug Discov. Des. 2000, 18,1-18. 

Rekker, R. E., Mannhold, R., Bijloo, G., De Vries, G Dross, K. The lipophilic behaviour of organic compounds 2. The development of an aliphatic hydrocarbon/ water fragmental system via interconnection with octanol-water partitioning data. Quant. Struct.-Activ. Rel. 1998, 37, 537-548. 

Rekker, R.F., Mannhold, R., Bijloo, G.J., de Vries, G. and Dross, K. (1998). The Lipophilic Behaviour of Organic Compounds 2. The Development of an Aliphatic Hydrocarbon/Water Fragmental System via Interconnection with Octanol/Water Partitioning Data. Quant.Struct.-AclRelat., 17, 537-548. 

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