Water-insoluble material evaluation method and water-insoluble material evaluation

A method of determining water insolubility of a material even without real-world experimentation for solubility measurement, comprising steps of:

• (1) selecting N target materials and generating chemical structure information about chemical bonding between atoms and molecules of the target materials;
• (2) calculating a nonpolar dispersion solubility parameter (D), a polar solubility parameter (P) and a hydrogen-bonding solubility parameter (H) of the target materials using the generated chemical structure information;
• (3) calculating water-insolubility characteristic values of the target materials using Equations 1 and 2 below;
• and
• (4) evaluating the calculated water-insolubility characteristic values, GIWiS (Gauge-able Indicator of Water-insoluble Signal value) of the target materials based on quantitative criteria:
• GIWiS
• 1
• ⁡
• [
• X
• i
• ]
• =
• 8.7
• ×
• D
• 1.2
• +
• 0.45
• ×
• P
• 0.8
• ×
• H
• 0.4
• ɛ
• x
• [
• Equation
• ⁢
• ⁢
• 1
• ]
• GIWiS
• 2
• ⁡
• [
• X
• i
• ]
• =
• 1.2
• ×
• P
• 2
• +
• 0.8
• ×
• H
• 2
• MagT
• [
• Equation
• ⁢
• ⁢
• 2
• ]
• in Equation 1, εx is a real number greater than zero,
• in Equation 2, MagT=√{square root over (D2+P2+H2)}, and
• in Equations 1 and 2, D is a nonpolar dispersion solubility parameter, P is a polar solubility parameter, H is a hydrogen-bonding solubility parameter, Xi is an ith target material, i is a natural number from 1 to N, and N is a natural number;
• wherein in the step (4), the ith target material (Xi) is determined to be a water-insoluble material when satisfying a quantitative criterion 1 of 0.9<GIWiS1[Xi] and GIWiS2[Xi]<47.3, and
• wherein the ith target material (Xi) is determined to be a water-insoluble material when satisfying a quantitative criterion 2 of 1.03<GIWiS1[Xi] and GIWiS2[Xi]<53.1, without satisfying the quantitative criterion 1.