HSP top page: YMB properties estimation
HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto
YMB properties estimations functions are come from Pirika properties estimation technique. If you want to know more details, please refer to these pages.
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.
logS, logBCF estimation: log(Solubility to water) and log(Biological concentration Factor) is very important index from the environmental point of view.￼ Add results of VOC compounds.
Volatile Organic Compounds (VOC) and HSPiP HSE HSPiP have the function to estimate concerning to Health, Safety and Environment (HSE). I checked the performance of this estimation accuracy with popular 100 VOC compounds. I checked Boiling point, Melting Point, Flash point, Henry Constant, Reaction constant with Hydroxyl radical and Carter MIR.
Hansen Solubility Parameters (HSP) and logP: LogP, logKow (Octanol/water partition ratio) is very important index in medical area, so we try to find out the relationship HSP and logP. But failed. This index is just the ratio, so both 100/100 and 0.01/0.01, the logP become 0. Then the question arise. Why logP is predicatble from only its structure? There are several logP estimation program is exist such as clogp, Sci-logP. In Pirika, I also have one. Why it can be canceled the difference of 100/100 and 0.01/0.01 ? What we found is logP = Volume.
My logP, logKow estimation Accuracy: I checked my new ver. 3.1.x Y-MB routine with hormonally active agents (endocrine disrupting chemicals) experimental logP values with YMB results.￼ And I also add the correlation of VOC compounds' experimental logP to Y-MB results.
Estimation of Relative Evaporation Rate(RER): The RER index is very important property in Coating and Painting industry. HSPiP have the function to estimate RER. This function estimate Antoine parameters from chemical structure, then calculate vapor pressure at 25℃. I axamined this result with new method. The basic of HSP is heat of vaporization (Hv). So from HSP I can get Hv at 25℃. And I made QSPR scheme to calculate RER and compare vapor pressure method. I added results of VOC compounds' RER prediction.
Flash Point estimation: Flash point is very important property for selecting solvents. I can say if there is no vapor it will not have Flash point. If the molecular is very stable, it will not have Flash point. So boiling point and heat of formation for chemicals are very important to estimate flash point. My method can apply for flurinated compounds. I added the correlation result of VOC compounds' flash point.