William E. Acree

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Using literature data on solubilities, equations have been constructed for the correlation of solubilities of liquids and solids in dry octanol, as log Soct (M). The best equation statistically uses Abraham descriptors together with the compound melting point. For 282 compounds the equation standard deviation is no more than 0.47 log units. If the melting(More)
Literature values of the in vivo distribution (BB) of drugs from blood, plasma, or serum to rat brain have been assembled for 207 compounds (233 data points). We find that data on in vivo distribution from blood, plasma, and serum to rat brain can all be combined. Application of our general linear free energy relationship (LFER) to the 207 compounds yields(More)
In the present study a quantitative structure-activity relationship (QSAR) technique was developed to investigate the blood-to-brain barrier partitioning behavior (log BB) for various drugs and organic compounds. Important descriptors were selected by genetic algorithm-partial least square (GA-PLS) methods. Partial least squares (PLS) and support vector(More)
Partition coefficients, K(blood), for volatile organic compounds from air to blood have been collected for 155 compounds (air to human blood) and 127 compounds (air to rat blood). For 86 common compounds, the average error, AE, between the two sets of log K(blood) values is 0.12 log units, somewhat smaller than our estimated interlaboratory average SD value(More)
Values of in vitro air to liver partition coefficients, K(liver), of VOCs have been collected from the literature. For 124 VOCs, application of the Abraham solvation equation to logK(liver) yielded a correlation equation with R(2)=0.927 and SD=0.26 log units. Combination of the logK(liver) values with logK(blood) values leads to in vitro blood to liver(More)
We have set out a procedure for the prediction of solubilities of drugs and other compounds in a wide range of solvents, based on the Abraham solvation equations. The method requires a knowledge of solubilities of a given compound in a few solvents, as shown by our own experimental data on apocynin, diapocynin, dehydrodivanillin, and dehydrodi(methyl(More)
Ostwald solubility coefficients of 74 compounds in dry octan-1-ol at 298 K have been determined, and have been combined with literature values and additional values we have calculated from solubilities in dry octan-1-ol and vapour pressures to yield a total of 161 log L(OctOH) values at 298 K. These L(OctOH) values are identical to gas-to-dry octan-1-ol(More)
Applicability of a solution model, i.e. Jouyban-Acree model (JAM), for calculating surface tension of binary and ternary solvents at various temperatures has been shown employing experimental surface tension data collected from the literature. The accuracy of the model was evaluated by calculating average percentage deviation (APD) between calculated and(More)
Distribution coefficients, K(mus), from the gas phase to the muscle have been collected for volatile organic compounds (VOCs). For 114 VOCs, a linear free energy relationship (LFER) yields an equation for log K(mus) with R(2) = 0.944 and SD = 0.267; construction of a training and test set shows that the LFER can predict further values to around 0.30 log(More)
Partition coefficients, K(brain), for volatile organic compounds, VOCs, from air to brain have been collected for 81 compounds (air to human brain and air to rat brain). For the 81 VOCs a linear free energy equation (LFER) correlates log K(brain) with R(2) = 0.923 and S.D. = 0.346 log units. Use of training and test sets gives a predictive assessment of(More)