Patent Document ID: 8346525
Application ID: 12655988
Patent Flag: 1

Claim One:
1. A method of modeling solubility of a pharmaceutical component in a mixture that includes at least one pharmaceutical component and at least one solvent using a modeler, the method comprising the computer implemented steps of: a) providing a computer programmed to serve as a modeler, the modeler during execution being formed of (i) a databank of molecular descriptors of known pharmaceutical components and known solvents, and (ii) a calculator of molecular descriptors of unknown pharmaceutical components and unknown solvents, the modeler being configured to be executable by a processor; b) determining at least one conceptual segment, instead of a molecular structural segment, for the at least one pharmaceutical component, including for each conceptual segment, (i) identifying the conceptual segment as one of a hydrophobic segment, a hydrophilic segment, a polar segment, or a combination thereof, and (ii) defining a segment number for the conceptual segment, the segment number being based on experimental data and being one of carried in the databank of molecular descriptors of known pharmaceutical components or obtained using the calculator of molecular descriptors of unknown pharmaceutical components by best fit of experimental phase equilibrium data for binary systems of unknown pharmaceutical components and reference pharmaceutical components; c) determining at least one conceptual segment, instead of a molecular structural segment, for the at least one solvent, including for each conceptual segment, (i) identifying the conceptual segment as one of a hydrophobic segment, a hydrophilic segment, a polar segment, or a combination thereof, and (ii) defining a segment number for the conceptual segment, the segment number being based on experimental data and being one of carried in the databank of molecular descriptors of known solvents or obtained using the calculator of molecular descriptors of unknown solvents; d) providing the determined at least one conceptual segment to the modeler, and in response the modeler using the determined at least one conceptual segment for the at least one pharmaceutical component and the determined at least one conceptual segment for the at least one solvent, to compute solubility of the at least one pharmaceutical component in the mixture, the modeler computing the solubility by determining an activity coefficient of the at least one pharmaceutical component, the activity coefficient being formed of at least a local composition interaction contribution to the activity coefficient of the at least one pharmaceutical component based on the determined at least one conceptual segment; e) analyzing the computed solubility, said analyzing being by the modeler and resulting in the modeler forming a solubility model of the at least one pharmaceutical component in the mixture; and f) outputting the formed solubility model from the modeler to a computer display monitor.