Octanol coefficients

The flic presented contains 11 data items. The header lines arc property names as used by CACTVS [64, 65], and arc sufficiently self-descriptive. For example, E NHDONORS is the number of hydrogen bond donor.s, E SM1LES" is the SMILES string representing the structure of sulfamidc, and E LOGP is the logP value (octanol/water partition coefficient) for this substance. 

The aim of the first example is to look for polychlorinated biphenyls (PCB) for which C-NMR spectra, measured in deuterochloroform, as well as the partition coefficients between 1-octanol and water arc known. Since it is not reliable to per-... 

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. 

A series of studies has been made by Yalkowsky and co-workers. The so-called general solubility equation was used for estimating the solubility of solid nonelectrolytes [17, 18]. The solubility log S (logarithm of solubility expressed as mol/L) was formulated with log P logarithm of octanol/water partition coefficient), and the melting point (MP) as shown in Eq. (11). This equation generally... 

The most widely used descriptor for the hydrophobicity term in toxicology is the distribution coefficient between octanol and water, log Pq< - (the environmental scientists would rather call it log The bulk solvent octanol is of course a... 

S. W. Karickhoff and D. S. Brown, determination of Octanol Water Distribution Coefficients, Water Solubilities, and Sediment/Water Partitions Coefficientsfor Hydrophobic Organic Pollutants, EPA-600/4-79-032, report, EPA, Washington, D.C., 1979. 

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. 

Other evaluations (27,28) of environmental considerations report vapor pressure, water solubiHty, and the octanol/water partition coefficient for trimethylbenzenes. 

N Generic une Trade Company name Concen -tration, b mg/mL Osmolahty, mOsm/kg H2O Intravascular, mice g/kg Intracistemal, rats mg/kg Partition coefficient, octanol / water, X 10 ... 

Silicones have been detected in water from various rivers and in effluent from wastewater treatment faciUties. They are barely detectable in water from municipal treatment faciUties. Water solubiUty (S) of siUcones has been found to correlate with the octanol—water partition coefficients for a... 

This expression can be used to predict solubiUties from the octanol-water partition coefficients. SolubiUty and data for four oligomeric siloxanes are hsted in Table 14. 

Table 14. Effect of Siloxane Molecular Weight on Water Solubility and Octanol-Water Partition Coefficient...

In the case of mercaptopropionic acid, biodegradation of 96% was achieved within 28 d ia a closed botde test based oa the consumption of oxygea. The pass level of 60% was reached within 10 d of exceeding the 10% level thus, mercaptopropionic acid can be considered as readily biodegradable. It is not expected to bio accumulate, owing to the low (log P — 0.09) -octanol/water partition coefficient. 

An overview of some basic mathematical techniques for data correlation is to be found herein together with background on several types of physical property correlating techniques and a road map for the use of selected methods. Methods are presented for the correlation of observed experimental data to physical properties such as critical properties, normal boiling point, molar volume, vapor pressure, heats of vaporization and fusion, heat capacity, surface tension, viscosity, thermal conductivity, acentric factor, flammability limits, enthalpy of formation, Gibbs energy, entropy, activity coefficients, Henry s constant, octanol—water partition coefficients, diffusion coefficients, virial coefficients, chemical reactivity, and toxicological parameters. 

Many additional consistency tests can be derived from phase equiUbrium constraints. From thermodynamics, the activity coefficient is known to be the fundamental basis of many properties and parameters of engineering interest. Therefore, data for such quantities as Henry s constant, octanol—water partition coefficient, aqueous solubiUty, and solubiUty of water in chemicals are related to solution activity coefficients and other properties through fundamental equiUbrium relationships (10,23,24). Accurate, consistent data should be expected to satisfy these and other thermodynamic requirements. Furthermore, equiUbrium models may permit a missing property value to be calculated from those values that are known (2). 

Octanol—Water Partition Coefficient. In environmental calculations, the octanol—water partition coefficient, is related to a chemical s Hpophilicity and... 

Based on Hquid—Hquid equiHbrium principles, a general model of octanol—water partitioning is possible if accurate activity coefficients can be determined. First, phase equiHbrium relationships based on activity coefficients permit Hquid—Hquid equiHbrium calculations for the biaary octanol—water system. Because the two components are almost immiscible ia each other, two phases form an octanol-rich phase containing dissolved water, and a water-rich phase containing dissolved octanol. 

Once the composition of each equiHbrium phase is known, infinite dilution activity coefficients for a third component ia each phase can then be calculated. The octanol—water partition coefficient is directly proportional to the ratio of the infinite dilution activity coefficients for a third component distributed between the water-rich and octanol-rich phases (5,24). The primary drawback to the activity coefficient approach to estimation is the difficulty of the calculations involved, particularly when the activity coefficient model is complex. 

A sampling of appHcations of Kamlet-Taft LSERs include the following. (/) The Solvatochromic Parameters for Activity Coefficient Estimation (SPACE) method for infinite dilution activity coefficients where improved predictions over UNIEAC for a database of 1879 critically evaluated experimental data points has been claimed (263). (2) Observation of inverse linear relationship between log 1-octanol—water partition coefficient and Hquid... 

The partition coefficient P, defined as the equilibrium concentration of the compound in n-octanol divided by that in the aqueous phase, has been measured for pyrazole and indazole (B-79MI40416). It was found that log F = 0.13-0.26 for pyrazole and 1.82 for indazole, clearly showing the greater hydrophobicity (lipophilicity) of the indazole ring, due to the benzenoid moiety. 

Strkcttire inflkence. The specificity of interphase transfer in the micellar-extraction systems is the independent and cooperative influence of the substrate molecular structure - the first-order molecular connectivity indexes) and hydrophobicity (log P - the distribution coefficient value in the water-octanole system) on its distribution between the water and the surfactant-rich phases. The possibility of substrates distribution and their D-values prediction in the cloud point extraction systems using regressions, which consider the log P and values was shown. Here the specificity of the micellar extraction is determined by the appearance of the host-guest phenomenon at molecular level and the high level of stmctural organization of the micellar phase itself. 

On the basis of data obtained the possibility of substrates distribution and their D-values prediction using the regressions which consider the hydrophobicity and stmcture of amines was investigated. The hydrophobicity of amines was estimated by the distribution coefficient value in the water-octanole system (Ig P). The molecular structure of aromatic amines was characterized by the first-order molecular connectivity indexes ( x)- H was shown the independent and cooperative influence of the Ig P and parameters of amines on their distribution. Evidently, this fact demonstrates the host-guest phenomenon which is inherent to the organized media. The obtained in the research data were used for optimization of the conditions of micellar-extraction preconcentrating of metal ions with amines into the NS-rich phase with the following determination by atomic-absorption method. 

DETERMINATION OF 1-OCTANOL - WATER AND MICELLAR PSEUDOPHASE - WATER PARTITION COEFFICIENTS OF BENZODIAZEPINES... 

By modeling the substance behavior at the interface of two liquid phases, in particular, stationary and mobile phases in liquid chromatography, 1-octanol - water partition coefficients or partition coefficients in... 

A chemical must have certain physicochemical properties to elicit an endocrine disrupting effect. For example, the ability to enter the body and to cross the cell membrane into the cellular medium requires a degree of lipophilicity. Fipophilic potentials may be compared by reference to the chemical s octanol-water coefficient (usually expressed as log K ). This property, together with molecular size and chemical structure, has an important influence on the bioacciimiilation... 

Several Hansch-Leo n substituent parameters denved from octanol-water partition coefficients (P), = log p (ce sX) - log P (C H ), are hsted m Table 9... 

Properties of Fluonnated Compounds Table 10. Octanol-Water Partition Coefficients... 

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