Aqueous Biphasic Systems. Partitioning of Organic Molecules: A QSPR Treatment
نویسندگان
چکیده
The partitioning of 29 small organic probes in a PEG-2000/(NH4)2SO4 biphasic system was investigated using a quantitative structure-property relationship (QSPR) approach. A three-descriptor equation with the squared correlation coefficient (R2) of 0.97 for the partition coefficient (log D) was obtained. All descriptors were derived solely from the chemical structure of the compounds. Using the same descriptors, a three-parameter model was also obtained for log P (octanol/water, R2=0.89); predicted log P values were used as an external descriptor for modeling log D.
منابع مشابه
APPLIED CHEMISTRY Some Novel Liquid Partitioning Systems: Water-Ionic Liquids and Aqueous Biphasic Systems
Partition coefficients, as values of log P, between water and two room-temperature ionic liquids and between water and an aqueous biphasic system have been correlated with Abraham’s solute descriptors to yield linear free energy relationships that can be used to predict further values of log P, to ascertain the solute properties that lead to increased or decreased log P values, and to character...
متن کاملDevelopment and Application of Aqueous Two-Phase Partition for the Recovery and Separation of Recombinant Phenylalanine Dehydrogenase
Aqueous two-phase systems (ATPS) have emerged as a powerful extraction method for the downstream processing of bio-molecules. The aim of this work was to investigate the possibility of utilizing ATPS for the separation of recombinant Bacillus sphaericus phenylalanine dehydrogenase (PheDH). Polyethylene glycol (PEG) and ammonium sulfate systems were selected for our experi...
متن کاملThe encapsulation of an amphiphile into polystyrene microspheres of narrow size distribution
Encapsulation of compounds into nano- or microsized organic particles of narrow size distribution is of increasing importance in fields of advanced imaging and diagnostic techniques and drug delivery systems. The main technology currently used for encapsulation of molecules within uniform template particles while retaining their size distribution is based on particle swelling methodology, invol...
متن کاملA Fuzzy ARTMAP Based on Quantitative Structure-Property Relationships (QSPRs) for Predicting Aqueous Solubility of Organic Compounds
Quantitative structure-property relationships (QSPRs) for estimating aqueous solubility of organic compounds at 25 degrees C were developed based on a fuzzy ARTMAP and a back-propagation neural networks using a heterogeneous set of 515 organic compounds. A set of molecular descriptors, developed from PM3 semiempirical MO-theory and topological descriptors (first-, second-, third-, and fourth-or...
متن کاملA New Thermodynamic Approach for Protein Partitioning in Reverse Micellar Solution
Reverse micellar systems are nanofluids with unique properties that make them attractive in high selectivity separation processes, especially for biological compounds. Understanding the phase behavior and thermodynamic properties of these nanosystems is the first step in process design. Separation of components by these nanosystems is performed upon contact of aqueous and reverse micellar phase...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Journal of chemical information and computer sciences
دوره 44 1 شماره
صفحات -
تاریخ انتشار 2004