HSP top page: Analytical chemistry
2011.11.17
HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto
HPLC: If I want to predict High performance liquid chromatography (HPLC) retension time (RT) with only chemical structure information, it is good idea to use Hansen solubility parameters (HSP). Solubility to stationary phase (ODS: octadodecyl silane) and solubility to carrier solvents, I can evaluate with HSP distance. The molecular volume correction is very effective for this estimation.
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.
Abnormality of Carboxylic Acids: Estimation of Carboxylic acids' properties are 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?

GC data of class 1, class 2 solvents in Q3C: With respect to the solvent for the synthesis of pharmaceuticals, ICH categorize solvents into 3 classes. Class 1 and 2 solvents are in strict control for pharmaceuticals because they are likely put into human body directly. For this management, gas chromatography (GC) is often used. I will explaine about relationship between GC retension index
(GCRI) and Hansen Solubility parameters (HSP). I analyzed the technical data sheet of Agilent Technologies.
Gas Chromatograph and HPLC analysis of Polycyclic aromatic hydrocarbons(PAHs). When I build new version of YMB, I checked new performace of molecular break routine with these compounds. The aromatic assignment improved so much. As the result, search the solvents for Graphene with HSP improved.
HPLC designer: If the retension time (RT) are overlapped with 2 molecules, what can you do for? you can change column length, change velocity of mobile phase, change temperature. But if you want to change carrier solvents, Hansen Solubility Parameters will tell you very idea.
Hansen Solubility Parameters (HSP) and AntimicroBial. i got the HPLC data about Sulfa Drugs and other kind of Drugs. These are used for AntimicroBial. I calculate Hansen solubility parameters for these chemicals and correlate with retension time. The result is not so goog compare to other HPLC analysis. The main reason for this failure come from Sulfonamide functional group is missing in YMB. There is no SO2-NH2 FG and YMB treat thos FG as SO2+NH2. For amide, NH2-C=O is not equal to NH2+C=O, so I need to expand YMB FGs. If there are lot of request and if i get HPLC or other data, I will make new FGs set.
Calanthea flavor and Hansen Solubility Parameters (HSP) I got GC-MS result of Calanthea flavor data. I examined the relationship between GC retension index (GCRI) and Hansen Solubility parameters (HSP).
Allergens for Cosmetics: For food chemistry or cosmetic chemistry, removing or decreasing of allergens is very important. The concept of Hansen Solubility parameters is "likes dissolve likes". If the HSP is alike, that chemicals will dissolve into same receptor and it cause to same reaction. I examined 141 allergen compounds' Hansen Solubility Parameters (HSP) with SOM (self organization) map.
Plasticizer for polymer: For almost all artificial polymer, we put Plasticizer into polymer. From the beginning, HSP is used for this problem, so a lot of plasticizer's HSP data are already put in HSPiP. And the correlation result of GC or HPLC data with HSP is fairly good. And I also examined the plasticizer for nitrile-butadiene rubber (NBR) with HSP and Molecular volume. There is suitable area of HSP and Volume.
e-Book, Chromatography – HSP creator and user (Retention Times and HSP)
