MASTERFILE database

Volume 2 of "Exploring QSAR" by Hansch and Leo (1995) contains the most extensive hard-copy database of log Poct values — about 18,000 values for over 16,500 structures. Sangster (1989) has published log P measurements and offers a comparable computer database on diskettes. Several of the computerized calculation programs access a similar log Poct database. If values in other solvent/ water systems are needed, the MASTERFILE database can accompany the CLOGP program on VAX and UNIX systems and contains about 40,000 measured log P values in over 300 solvent systems in addition to about 10,000 measured values of pKa. 

The Clog P values of 228 structures (1.8% of the data set) were not well predicted. It must be noted that Starlist (most accurate values in the database) contains almost 300 charged nitrogen solutes (ammonium, pyri-dinium, imidazolium, etc.) and over 2200 in all, which amounts to 5% of Masterfile (database of measured values). CLOGP adequately handles these molecules within the 0.30 standard deviation limit. Most other programs make no attempt to calculate them. For more details on calculating logfrom structures, see excellent reviews by Leo (140,141). 

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