HSP top Page: The basic of Hansen Solubility Parameters (HSP)
2011.11.17
HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto
10 good reasons to use Hansen Solubility parameters (HSP) (Russian Page): There are many solubility theories, but we have 10 reasons to use HSP.
Smiles (Simplified Molecular Input Line Entry Syntax): The function of Y-MB (properties estimation) in HSPiP program, molecular structure need to input with Smiles notation. Especially, for polymer structure, polymer Smiles is very convenient to use. Smiles structure is very easy to handle molecule with spread sheet.
HPLC result of Epilepsia chemicals :For HSPiP Version 3, I expand functional groups to 167 (Ver.2 FGs 159). And I checked the performance of this change with Epilepsia compounds' HPLC data. The treatment of nitrogen functional group result improving HPLC retention time estimation.
The performance of Y-MB 3.0: Y-MB (Yamamoto Molecular Break) is one of the function implemented into HSPiP. From Smiles molecular structure, YMB break into functional groups and estimate various properties. I checked the performance of HSP official values. I found several mistake in official HSP set with this check.
Abnormality of Carboxylic Acids: Estimation of Carboxylic acids' properties is very difficult. Especially, because HSP based on heat of vaporization of that values, estimation of HSP is very complicated. The abnormality of carboxylic acid come from evaporate with dimmer. But from the HPLC data, I need not count this effect. Why?
Functional Groups that can use in HSPiP ver. 3: My main job for developing HSPiP is properties estimation. When I build one propertie estimation scheme, I check which compounds good, which compounds bad. If the bad compounds always have some new functional groups, then I add them and build new molecular breaking program that recognize that FGs.
How to find cleaning solvent with Hansen Solubility Parameters (HSP): Mold release agents are used when they make plastic products with injection molding. At that time they coat mold surface with some chemicals for easily remove after shot. They use fluoro-compounds or silicone compounds for this purpose. So sometime, these chemicals remain of the surface of plastic. The amount of chemicals are so small amount, but if that plastic is used for medical area, they need wash out those chemicals.
Hansen Solubility Parameters (HSP) of TiO2: Japanese Cosmetic company Shiseido researcher synthesis surface modified-TiO2. And put them to several solvents, and evaluate how stable M-TiO2 in solvents. I re-calculated this result with latest Sphere algorithm, and show it with Sphere Viewer. This procedur is very common to inorganic (Insoluble solubility parameters) such as pigments.
How to find most effective liquid liquid extraction solvent with Hansen Solubility Parameters (HSP). Purification of Lithium Ion battery solvents. In the patent claim, “The carbonate that have one Fluorine Atom at 1 position” is “high efficiency of charge and discharge” & “Superior nature at low temperature”. But this solvent was contaminated by di-substitute or tri-substitute carbonate and these highly substituted or not 1 position substituted materials make worse for battery electrolyte solution. So let's examine liquid-liquid extraction solvents, that purified the by-products.
New Database and Find Molecules function: We expand our DB 10 times form version 2 to ver. 3. If the data set is large, the properties estimation scheme would be accurate. It would be better checking datat set before you introduce HSPiP. I also developed new function to search molecules.
DB import: If you want to add HSP or Y-MB data to your own database, you need prepare smiles molecular structures. Then save No and Smiles column as .txt file. And form HSPiP Y-MB function, you can use "File Convert" to get each HSP and Mol volume with batch calculation result file. If you want to append all the Y-MB estimated properties, you need to use developer verson or calculate one by one.
Quantitative Solubility data analysis: New Sphere algorithm to determine Hanse solubility parameters (HSP). This function is trying to solve quantity problem.
Classic Sphere set score 1 for good solvents, and set 0 for bad solvents. So, the result of Classic Sphere is qualitative result. Sometime, even same distance from the Sphere, the amount of solubility (g/Vol) become so different. This new function search the suitable HSP that have correlation with amount of solubility. You will get much better result if you set the real number score that the shorter distance, the larger value. That means if you want to input HPLC retention time RT), you'd better input 1/RT.
Double Spheres: Some molecules have dual natures, and such case was very difficult to understand with classic Sphere. We talked at the develper conference about this function as a joke. And I built this function within the day. This function is awfully powerful for dual nature polymer such as poy-urethane or epoxy resign. If you want design solvents mixture, you'd better check 2 centers of Spheres. If you select the solvents that locate on the line that is made by the 2 centers of Spheres, it would be effective.
dH divided into donor/acceptor: We add the function to divid dH term into dHdo and dHac terms. We get dHdo, dHac for every compounds (thanks to prof. Abraham) but we just start research to find relationship solubility and dHdo, dHac. The biggest problem is cross term. Donor compounds will interact Acceptor very strongly. So the cross term decrease HSP distance. But how much this cross term decrease HSP distance. We need further research.
Methanol animosity:Methanol sometime play as hydrophilic solvent and smetime as hydrophobic solvent. I think this chameleonlike nature is come from cluster that methanol form. Water, DMSO, DMF and 1,4-Dioxane may also form similar cluster.
e-Book, The Minimum Possible Theory (SimpleIntroduction)
e-Book, The Sphere (The Preferred Method of Visualizing)
e-Book, Your first HSP Sphere (Determining the HSP Sphere)
e-Book, Into the 4th Dimension. Donor/Acceptor
