Organic partition coefficient

Xu, F., X.M. Liang, B.C. Lin, F. Su, K.W. Schramm, and A. Kettrup. 1999. Soil column chromatography for correlation between capacity factors and soil organic partition coefficients for eight pesticides. Chemosphere 39 2239-2248. 

Keywords Natural attenuation Hysteresis Adsorption Desorption Biodegradation Kinetics Remediation Chlorinated organics Partition coefficients... 

Aqueous-organic partition coefficient for the agent is independent of concentration. 

As can be seen in Figure 5-17, some search fields (e.g., POW [= Power]) do not need any input in the search mask this means that all entries with any content of those Helds are retrieved. However, other fields always demand an input. In case the input is omitted (for example for the decadic logarithm of the partition coefficient), a corresponding error message results. Since the PCB are more soluble in the organic phase, the input of that Field is restricted to positive values. 

The HYBOT descriptors were successfully applied to the prediction of the partition coefficient log P (>i--octanol/water) for small organic componnds with one acceptor group from their calculated polarizabilities and the free energy acceptor factor C, as well as properties like solubility log S, the permeability of drugs (Caco-2, human skin), and for the modeling of biological activities. 

Two approaches to quantify/fQ, i.e., to establish a quantitative relationship between the structural features of a compoimd and its properties, are described in this section quantitative structure-property relationships (QSPR) and linear free energy relationships (LFER) cf. Section 3.4.2.2). The LFER approach is important for historical reasons because it contributed the first attempt to predict the property of a compound from an analysis of its structure. LFERs can be established only for congeneric series of compounds, i.e., sets of compounds that share the same skeleton and only have variations in the substituents attached to this skeleton. As examples of a QSPR approach, currently available methods for the prediction of the octanol/water partition coefficient, log P, and of aqueous solubility, log S, of organic compoimds are described in Section 10.1.4 and Section 10.15, respectively. 

Jorgensen W L, J M Briggs and M L Contreras 1990. Relative Partition Coefficients for Organic Solute from Fluid Simulations. Journal of Physical Chemistry 94 1683-1986. 

The constant K is termed the distribution or partition coefficient. As a very rough approximation the distribution coefficient may be assumed equal to the ratio of the solubilities in the two solvents. Organic compounds are usually relatively more soluble in organic solvents than in water, hence they may be extracted from aqueous solutions. If electrolytes, e.g., sodium chloride, are added to the aqueous solution, the solubility of the organic substance is lowered, i.e., it will be salted out this will assist the extraction of the organic compound. 

Earlier we learned that the partitioning of a solute between two phases is described by a partition coefficient. If the solute is initially in an aqueous phase and is extracted into an organic phase ... 

A weak acid, HA, with a fQ of I.O X 10, has a partition coefficient, Rp, between water and an organic solvent of I20( What restrictions on the sample s pH are necessary to ensure that a minimum of 99.9% of the weak acid is extracted in a single step from 50.0 mF of water using 50.0 mF of the organic solvent ... 

A sample contains a weak acid analyte, HA, and a weak acid interferent, HB. The acid dissociation constants and partition coefficients for the weak acids are as follows Ra.HA = 1.0 X 10 Ra HB = 1.0 X f0 , RpjHA D,HB 500. (a) Calculate the extraction efficiency for HA and HB when 50.0 mF of sampk buffered to a pH of 7.0, is extracted with 50.0 mF of the organic solvent, (b) Which phase is enriched in the analyte (c) What are the recoveries for the analyte and interferent in this phase (d) What is the separation factor (e) A quantitative analysis is conducted on the contents of the phase enriched in analyte. What is the expected relative erroi if the selectivity coefficient, Rha.hb> is 0.500 and the initial ratio ofHB/HA was lO.O ... 

This experiment provides an alternative approach to measuring the partition coefficient (Henry s law constant) for volatile organic compounds in water. A OV-101 packed column and flame ionization detector are used. 

The octanol—water partition coefficient, which is used as an iadicator of the tendency of an organic chemical to accumulate ia living tissue, was low. This iadicates that naphthalene is unlikely to accumulate ia the body. 

Dmg distribution into tissue reservoirs depends on the physicochemical properties of the dmg. Tissue reservoirs include fat, bone, and the principal body organs. Access of dmgs to these reservoirs depends on partition coefficient, charge or degree of ionization at physiological pH, and extent of protein binding. Thus, lipophilic molecules accumulate in fat reservoirs and this accumulation can alter considerably both the duration and the concentration—response curves of dmg action. Some dmgs may accumulate selectively in defined tissues, for example, the tetracycline antibiotics in bone (see Antibiotics,tetracyclines). 

Physical Properties. Data on physical properties of organic hypochlorites is limited. Some boiling points and densities of alkyl hypochlorites have been pubUshed as well as data on viscosity (259), uv spectra (8) and partition coefficients between CCl and water (260). The Hquid-phase equiUbria for... 

An excellent historical review of LEERs is available (255). An example of an LEER study, relating partition coefficients to aqueous solubiUty of organic Hquids, may be found in Reference 256. 

Extraction from Aqueous Solutions Critical Fluid Technologies, Inc. has developed a continuous countercurrent extraction process based on a 0.5-oy 10-m column to extract residual organic solvents such as trichloroethylene, methylene chloride, benzene, and chloroform from industrial wastewater streams. Typical solvents include supercritical CO9 and near-critical propane. The economics of these processes are largely driven by the hydrophihcity of the product, which has a large influence on the distribution coefficient. For example, at 16°C, the partition coefficient between liquid CO9 and water is 0.4 for methanol, 1.8 for /i-butanol, and 31 for /i-heptanol. 

Other important determinants of the effects of compounds, especially solvents, are their partition coefficients, e.g., blood-tissue partition coefficients, which determine the distribution of the compound in the body. The air-blood partition coefficient is also important for the absorption of a compound because it determines how quickly the compound can be absorbed from the airspace of the lungs into the circulation. An example of a compound that has a high air-blood partition coefficient is trichloroethane (low blood solubility) whereas most organic solvents (e.g., benzene analogues) have low air-blood partition coefficients (high blood solubility). 

Closely related to water solubility as a polarity measure is the partition coefficient of a substance between water and an immiscible organic solvent. Most commonly the organic solvent is selected to be n-octanol, and the symbol P is given to the octanol/water partition coefficient. Then log P is a quantitative measure of hydro-phobicity and, therefore, of nonpolarity. Table 8-3 gives log P values for many of... 

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