Prediction of soil organic partition coefficients by a soil leaching column chromatographic method

The soil organic partition coefficient (K-oc) is one of the most important parameters to depict the transfer and fate of a chemical in the soil-water system. Predicting K-oc by using a chromatographic technique has been developing into a convenient and low-cost method. In this paper, a soil leaching column chromatograpy (SLCC) method employing the soil column packed with reference soil GSE 17201 (obtained from Bayer Landwirtschaftszentrum, Monheim, Germany) and methanol-water eluents was developed to predict the K-oc of hydrophobic organic chemicals (HOCs), over a log K-oc range of 4.8 orders of magnitude, from their capacity factors. The capacity factor with water as an eluent (k(w)') could be obtained by linearly extrapolating capacity factors in methanol-water eluents (k') with various volume fractions of methanol (phi). The important effects of solute activity coefficients in water on k(w)' and K-oc were illustrated. Hence, the correlation between log K-oc and log k(w)' (and log k') exists in the soil. The correlation coefficient (r) of the log K-oc vs. log k(w)' correlation for 58 apolar and polar compounds could reach 0.987, while the correlation coefficients of the log K-oc-log k' correlations were no less than 0.968, with phi ranging from 0 to 0.50. The smaller the phi, the higher the r. Therefore, it is recommended that the eluent of smaller phi, such as water, be used for accurately estimating K-oc. Correspondingly, the r value of the log K-oc-log k(w)' correlation on a reversed-phase Hypersil ODS (Thermo Hypersil, Kleinostheim, Germany) column was less than 0.940 for the same solutes. The SLCC method could provide a more reliable route to predict K-oc indirectly from a correlation with k(w)' than the reversed-phase liquid chromatographic (RPLC) one.

Separation of ethyl acetate-ethanol azeotropic mixture using hydrophilic ionic liquids

The separation of ethyl acetate and ethanol (EtOH) is important but difficult due to their close boiling points and formation of an azeotropic mixture. The separation of the azeotropic mixture of ethyl acetate and EtOH using the hydrophilic ionic liquids (ILs) 1-alkyl-3-methylimidazolium chloride (alkyl = butyl, hexyl, and octyl) ([C(n)mim]Cl, n = 4, 6, 8) and 1-allyl-3-methylimidazolium chloride and bromide ([Amim]Cl and [Amim]Br) has been investigated. Triangle phase diagrams of five ILs with ethyl acetate and EtOH were constructed, and the biphasic regions were found as follows: [Amim]Cl > [Amim]Br > [C(4)mim]Cl > [C(6)mim]Cl > [C(8)mim]Cl. The mechanisms of the ILs including cation, anion, and polarity effect were discussed.

Peripheries of molecular projection in three-dimensional space and studies of quantitative structure-activity relationships

A new index, i.e., the periphery representation of the projection of a molecule from 3D space to a 2D plane is described. The results, correlation with toxicity of substituted nitrobenzenes, obtained by using periphery descriptors are much better than that obtained by using the areas (i.e., shadows) of projections of the compounds. Even better results were achieved by using the combination of periphery descriptors and the projections areas as well as the indicated variable K reflecting the action of group NO position on the benzene ring.