Organic water partition coefficient

The properties of MTBE (high water solubility and low organic/water partition coefficient) make it amenable to groundwater extraction. 

KBw L/kg organism-water partition coefficient of the chemical substance... 

Bioconcentration in aquatic organisms occurs as a result of partitioning between the organism lipid and the surrounding water. If a substance is lipophilic, then equilibrium occurs with a relatively high Bio concentration Factor KB), or the organism/water partition coefficient. For example, the KB value ofpp1-DDT is 79,400 (log KB 4.9), heptachlor, 7900 (log KB 3.9)... 

Solid phase micro-extraction (SPME) allows isolation and concentration of volatile components rapidly and easily without the use of a solvent. These techniques are independent of the form of the matrix liquids, solids and gases can be sampled quite readily. SPME is an equilibrium technique and accurate quantification requires that the extraction conditions be controlled carefully. Each chemical component will behave differently depending on its polarity, volatility, organic/water partition coefficient, volume of the sample and headspace, speed of agitation, pH of the solution and temperature of the sample (Harmon, 2002). The techniques involve the use of an inert fiber coated with an absorbant, which govern its properties. Volatile components are adsorbed onto a suitable SPME fiber (which are usually discriminative for a range of volatile components), desorbed in the injection chamber and separated by a suitable GC column. To use this method effectively, it is important to be familiar with the factors that influence recovery of the volatiles (Reineccius, 2002). 

K, diffuse attenuation coefficient for downwelling irradiance organic-water partitioning coefficient Ku, diffuse attenuation coefficient for upwelling irradiance LMW, low molecular weight LUMO, lowest unoccupied molecular orbital MAA, mycosporine-like amino acid MCH, melanin-concentration hormone MDR, mean damage ratio MPB, microphytobenthos... 

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. 

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. 

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... 

The toxicological or cumulative effect of illicit drugs on the ecosystems has not been studied yet. Moreover, their fate and transport in the environment is to a big extent still unknown. Due to their physical-chemical properties (octanol-water partition coefficient, solubility, etc.) some of them, such as cannabinoids, are likely to bioaccumulate in organisms or concentrate in sediments whereas the rest, much more polar compounds, will tend to stay in aqueous environmental matrices. However, continuous exposure of aquatic organisms to low aquatic concentrations of these substances, some of them still biologically active (e.g., cocaine (CO), morphine (MOR) and MDMA) may cause undesirable effects on the biota. 

The BUSES model provides an estimate of the organic carbon/water partition coefficient (Koc) based on the octanol/water partition coefficient (Kow)- From these data, it is evident that the methyltins are less likely to partition onto organic carbon (in sediments, soils, biota) than are the butyl- and octyltin compormds due to then-lower partition coefficients and higher water solubilities. The 7/oc value can then be used to derive sohds/water partition coefficients in suspended matter, in sediment, and in soil using values of 10%, 5%, and 2% for organie carbon, representing typical organic carbon contents of suspended matter, sediment, and soil, respeetively. 

As most organotins decompose, boiling points of 250 °C were assumed in the absence of a "true boiling point. The values for Henry s law constant and organic carbon/water partition coefficient were all derived from EUSES unless otherwise indicated. The chlorides were chosen as soluble salts in this table toxicity is independent of salt (see section 8), and soluble salts maximize likely environmental exposure, giving worst case in modelling environmental fate. 

Gossett RW, Brown DA, Young DR. 1983. Predicting the bioaccumulation of organic compounds in marine organisms using octanol/water partition coefficients. Mar Pollut Bull 14 387-392. 

Tewari YB, Miller MM, Wasik SP, et al. 1982. Aqueous solubility and octanol/water partition coefficient of organic compounds at 25.0°C. J Chem Eng Data 27 451-454. 

Ostergaard, J., Hansen, S. H., Larsen, C., Schou, C., Heegaard, N. H. Determination of octanol-water partition coefficients for carbonate esters and other small organic molecules by microemulsion electrokinetic chromatography. Electrophoresis 2003, 24, 1038-1045. 

Sangster, J. Octanol-water partition coefficients of simple organic compounds./. Phys. Chem. Ref. Data 1989, 18.1111-1229. 

Kamlet, M. J., Doherty, R. M., Carr, P., Abraham, M. H., Marcus, Y Taft, R. W. Linear solvation energy relationships. 46. An improved equation for correlation and prediction of octanol-water partition coefficients of organic non-electrolytes (including strong hydrogen bond donor solutes)./. Phys. Chem. 1988, 92, 5244-5255. 

Readily soluble in organic solvents ethanol 51, acetone 77,toluene 63, n-octanol 13, n-hexane 0.53 g per 100 mL Colorless to white solidified melt, no dissociation constant in an accessible pH range, octanol/water partition coefficient (log /Cow) 4.07 at 25 °C. 

Benzoic acid derivatives also altered the electrical potential across the cell membrane in neurons of the marine mollusk Navanax lnermls (46). Salicylic acid (1-30 mM) caused a depolarization very rapidly (1-2 min) and decreased the ionic resistance across the membrane. As pH was decreased, more salicylic acid was required to reverse the effect of pH on the membrane potential (47). This result is contradictory to the influence of pH on the amount of salicylic acid required to affect mineral absorption in roots (32). The ability of a series of salicylic and benzoic acid derivatives to increase PD correlated with their octanol/water partition coefficients and pKa values (48). The authors proposed that the organic acid anions bound directly to membranes to produce the observed results. 

Winters and Lee134 describe a physically based model for adsorption kinetics for hydrophobic organic chemicals to and from suspended sediment and soil particles. The model requires determination of a single effective dififusivity parameter, which is predictable from compound solution diffusivity, the octanol-water partition coefficient, and the adsorbent organic content, density, and porosity. 

We have made quantitative measurements of the binding of organic compounds to dissolved humic and fulvic acids. The extent of binding increases as a compounds octanol/water partition coefficient increases or as its water solubility decreases. Humic acids bind compounds to a greater extend than fulvic acids, but there are large differences between different humic and fulvic acids. 

The Rvalues are partition coefficients. The assumption that these are real constants Is seldom completely true, of course, because equilibrium Is rarely achieved and because the equilibrium ratios generally are not the same for all concentration levels. Moreover, It Is difficult to find the needed Information, and one must often accept a single literature value as typical of a given Intermedia transfer. When the organic content of the soli Is known or can be accurately estimated, one can usually derive Kgw from a compound s aqueous solubility, S, or Its octanol/water partition coefficient, KQW (14) Values of Kpa, namely "bloconcentratlon factors" between feed and meat animals (15,16), can also be derived from S or KQW. Bloconcentratlon factors between water and fish are well documented (14) A considerable weakness exists In our perception of the proper estimates to use for partition coefficients between soli and edible crop materials. Thus, at one time, two of the present authors used a default value of Kgp = 1 for munitions compounds that are neither very soluble In water nor very Insoluble (4) at another time, a value of was assumed for compounds with very low values of Ksw, l.e., polybromoblphenyls (6). 

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