GROUP (FRAGMENT) CONTRIBUTION METHOD FOR PREDICTING THE BRAIN / BLOOD PARTITIONING OF ORGANIC COMPOUNDS

Group Contribution Method for Predicting the Phase Behavior of Binary Mixtures Containing Carbon Dioxide

SIMPOL.1: a simple group contribution method for predicting vapor pressures and enthalpies of vaporization of multifunctional organic compounds

The SIMPOL.1 group contribution method is developed for predicting the liquid vapor pressure po L (atm) and enthalpy of vaporization 1Hvap (kJ mol−1) of organic compounds as functions of temperature (T ). For each compound i, the method assumes log10 p o L,i(T )= ∑ k νk,i bk(T ) where νk,i is the number of groups of type k, and bk(T ) is the contribution to log10 p o L,i(T ) by each group of ty...

Comment on “prediction of vapor pressures of solid organic compounds with a group contribution method”

In a recent paper appearing in this journal, Coutsikos et al. [1] presented a group contribution method for estimating vapor pressures of organic solids. The estimation required the compound’s molar entropy of fusion, fusSm, which was also calculated by a group contribution method developed by the authors. The proposed method gave satisfactory vapor pressure predictions for many organic compoun...

Penetration of polar organic compounds through the blood-brain barrier

Background The effect of polar organic xenobiotics in the central nervous system depends on blood-brain barrier (BBB) penetration of these compounds. Newly synthesized pyridinium aldoximes (K-compounds) are promising antidotes for organophosphate intoxications. However, being highly polar, their BBB penetration is questionable. Using an in vivo model we aimed to characterize the BBB penetration...

Two-phase partitioning bioreactors for treatment of volatile organic compounds.

Two-phase partitioning bioreactors (TPPBs) allow the biological removal of volatile organic compounds (VOCs) from contaminated gas streams at unprecedented rates and concentrations. TPPBs are constructed by adding a non-aqueous phase (e.g. hexadecane, silicone oil) to an aqueous phase that contains the microorganisms responsible for degrading the VOCs. Presence of a water-immiscible phase impro...