HSP top page: Bio, Medical, Flavor, Taste, Cosmetic
2011.11.17
HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto
Transdermal Drug Delivery System (TDDS):The delivery rate of drugs become larger as lower meting pint, lower molecular weight and moderate logKow(Octanol/water partition rate), the paper autor claim. I checked with HSP.
Skin Permeability: How to predict permeability constant Kp(cm/h) of chemicals. HSP play major role to skin permeability. I also determined HSP of Skin.
The Co-Crystal former screening: If you want to screening Co-Crystal former (CCF) for medicine, HSP will play very important role. HSP of CCF is similar to HSP of medicine, the possibility of co-crystalization iis high.
The equivalent alkane carbon number (EACN): This parameter is very important parameter that determine the type and the stability of emulsions formed from surfactant/oil/water (SOW) systems. the impact to applications in perfumery, cosmetics, pharmaceutical, polymer emulsion would be very large.
Quantitative solubility of Paracetamol : If I use quantitative analysis of solubility with hydrogen donor/acceptor term, I can get much better result. And we can find unknown force of interaction.
Inhaled anesthetics : Does it possible to explain MAC (minimum alveolar concentration) of inhaled anesthetics from molecular structure? The minimum alveolar concentration is one of the index to count inhaled anesthetics strength of anesthesia.
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.
Q3C: In the organic syntheses area, a lot kinds of solvents are used, but when you use that solvents for the Pharmacy Chemical synthesis, you need to pay attention for safety of that solvents. Because, if the solvents are remained in medicine, it means direct dosage to human body. And “Guideline for Residual Solvents Q3C(R3)” is published by ICH (International Conference on Harmonisation of Technical Requirements for Registration of Pharmaceuticals for Human Use). In this guideline, they categorize solvents into 3 class plus one. HSPiP will help you to choose solvent mixture with only safe solvents.
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.
Hansen Solubility Parameters (HSP) and Tamiflu: Solubility parameter of Tamiflu or other H1N1 antiviral compounds. Basic concept of HSP is similar vector (HSP) solvent solve similar vector (HSP) material.
"Like Seeks Like". So it is very important to know the HSP of H1N1 antiviral compounds. The virus that does not work Tamiflu, it also does not work Peramivir. HSP of Tamiflu is [16.7, 7, 10] and HSP of Peramivir is [17.2, 8.3, 12.8] so these two is very similar vectors.
Gall Stone Solubilizer: How to dissolve Cholesterol base Gall Stone. Some Terpene compounds have very good solubility of Gall Stone and it is very safety. In the paper, the author wrote the reason terpene dissolve Cholesterol because "like dissolve like". I try to check with HSP. I found Limonene, Dipentene, Terpinolene and Terpinene have very similar HSP vector to Cholesterol.
Hesperidine: Solubility of medicine that contain glucose. I was asked from the researcher who are working in pharmaceutical company. The question is how to treat glucose part of chemicals. I recommend to calculate partial HSP for large molecule. I named it Region Map method. With this method, HSP of glucose part become [18.3, 15.4, 36.2] and this is almost same with water[15.5, 16, 42.3]. And HSP of remain part is [19.6, 9.5, 15.4] is almost same with EtOH [15.8, 8.8, 19.4]. This technique is useful for larger molecule such as Oligomer for polymer chemistry.
Hansen Solubility Parameters (HSP) for Rabbit: I have more than 10000 compounds database for HSPiP ver.3, and compiled LD50 information. Most popular oral LD50 test is for Rat and most popular skin LD50 test is for Rabbit.Some compounds are very toxic for LD50 (oral,Rat) and also toxic for LD50(skin,rabbit). Some compounds are not so toxic for LD50(skin,rabbit). I try to check this effect with HSP and try to understand Skin permeability.
Caco-2 cell monolayer apparent Permeability: I got the paper about Caco-2 cell monolayer apparent Permeability. If I break molecule into functional groups (FGs) and make a multiple regression scheme with FGs to predict logPapp(Coca-2), it is successful. But prediction scheme with HSP, logP, logS are not succeeded. Only SOM (Self organization map) analysis produce meaningful result.
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.
Flavor, How to look at Flavor: How to get flavor pattern that computer can understand. And design of electric nose. My basic concept is that we feel smell when some chemicals "Dissolve" to Olfactory Cell. So, I believe Hansen Solubility Parameter will become very good descriptors to distinguish flavor of flower. I categorize flavor with SOM (Self organization map) with HSP.

Hansen Solubility Parameters (HSP) with Natural herbs: (Chinese page) Hansen Solubility Parameters (HSP) of flavor that Cat love. As you know, Cat love matatabi-lactone and when Cat smell this molecule, cat become as if it drunk alcohol. (Flehmen reaction) I checked other molecules which show Flehmen Reaction for cat. HSP of these molecules are very similar. if cat's Jacobson's Organ HSP is average of 5 molecules , then this organ will dissolve these molecules very well.
Hansen Solubility Parameters (HSP) with Mosquito: The flavor that mosquito dislike are equal to Cat love? The matatabi-lactone is used as mosquitos repellant. I compile the molecule that show same effect to mosquitos. These compounds have very similar HSP.

Flavor that Cockroach love: I searched the chemicals that use for lure Cockroach in patents. And I search compounds that have similar HSP, in my database.
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.
Hot and spicy: the taste (pain) of hot and Hansen Solubility Parameters (HSP). I love hot food.
But in true meaning hot is not taste but pain. I search natural herbs database that taste hot to determine TRPV1 receptor HSP. The average HSP of such compounds are [17.4, 7.2, 8.1] volume 253.5. So, they are so similar. Japanese Food company produce "Capsiate" (capsaicin analog).
Capsiate hotness is 1/1000 to capsaicin. it is not hot but it burn fat. So it is very good to who want to lose weight but dislike hot food.
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.
Offensive Odor: Description of odor with solubility parameter. I compiled offensive odor compounds.
The odor is very difficult to describe with word. Please compare description with HSP without structural information. Similar HSP compounds have similar odor, I think.
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).
Surfactant: Critical Micelle Concentration and aggregation number. I compiled CMC data for surfactant. I happen to plot logCMC to logP of Carboxylic Acid (Acid form). There is so beautiful correlation. HSP play nothing for these Index.
Hansen Solubility Parameters (HSP) and Carcinogenicity: PCBs (polychlorinated biphenyls) readily penetrate skin, PVC (polyvinyl chloride), and latex (natural rubber). PCB-resistant materials include Viton, polyethylene, polyvinyl acetate (PVA), polytetrafluoroethylene (PTFE), butyl rubber, nitrile rubber, and Neoprene. (Wikipedia). It is very interestng to know these solubility. And some have carcinogenicity, some do not have. I analye SOM(self organization map) of Poly-chlorinated compounds with HSP.
Hansen Solubility Parameters (HSP) and Endocrine Disruptor: Endocrine disruptors are exogenous substances that act like hormones in the endocrine system and disrupt the physiologic function of endogenous hormones. They are sometimes also referred to as hormonally active agents or endocrine disrupting chemicals/compounds (EDC). I categorize EDC with SOM (Self organization map) with HSP. I checked the performance of YMB properties estimation function with these EDC.
e-Book, Skin deep (HSP and Skin Absorption)
e-Book, It’s your call (Rational Selection of Chemical Protective Gloves)
e-Book, Cleaning by numbers (HSP for Surfactants)
e-Book, Noses artificial and natural (HSP for Sensors Both Artificial and Live)
e-Book, Attacking DNA (HSP for DNA , Drugs, and Biological Membranes Compared)
e-Book, HSP for Pharma and Cosmetic applications
e-Book, The HSP of gel formation
