HSP top page: Environment, solvent design
2011.11.17
HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto
Do It Yourself to design solvents mixture. Now we are strongly restrict to use solvents. Some solvents are toxic, some destroy ozon layer, some are flammable. We need design green solvents (mixture), Safer, Faster, Cheaper. But most important thing is that the new solvents system should dissolve your target compound. So the Solvent Optimizer function is very needed.
How to design Solvent Alternatives. If you want to design acetonitrile alternatives for organic synthesis. What you can do for this? If you use HSP, you can select similar HSP solvents. Even more you can assess environmental properties with HSPiP.
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.
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.
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.
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.
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.
e-Book, The Grid (A different route to the Sphere)
e-Book, Coming clean (Finding Good Solvents)
e-Book, Safer, Faster, Cheaper (Optimizing Solvent Formulations)
e-Book, Cracks in the system (Environmental Stress Cracking)
e-Book, Saving the planet (Finding Improved Environmental Solutions)
