PubMed · 13836903
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S TARA. 1959. [Paraffins].. https://pubmed.ncbi.nlm.nih.gov/13836903/
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Vicia faba was grown in crude oil polluted soil and its roots were extracted for the detection and estimation of hydrocarbons. Saturated and unsaturated Aliphatic Hydrocarbons (AHs) ranging from C(22) to C(36) were identified in AHs fraction. However, PAHs were not present in the same extract. This could be due to the fact that PAHs being toxic compounds are not accumulated in the plant root extracts of V. faba grown in crude oil polluted soil. Three phytoalexins were identified and estimated by mass spectrometric analysis in the root extracts of V. faba. These three compounds are 2-t-butyl-4-(dimethyl benzyl) phenol, 2, 4-bis (dimethyl benzyl) phenol and 2,4-bis (dimethyl benzyl)-6-butyl phenol. These phenolics in V. faba are being reported for the first time. These compounds are presumably elicited as a direct stress on crude oil hydrocarbons on the roots of this plant.
Quantitative structure-property relationship (QSPR) models are developed to predict the logarithm of infinite dilution activity coefficient of hydrocarbons, oxygen containing organic compounds and halogenated hydrocarbons in water at 298.15 K. The description of the molecular structure in terms of quantum-connectivity descriptors allows to obtain more simple QSPR models because of the quantum-chemical and topological information coded in this type of descriptors. The models developed in this paper have fewer descriptors and better statistics than other models reported in literature. The current models allow a more transparent physical interpretation of the phenomenon in terms of intermolecular interactions which occur in solution and which explain the respective deviations from ideality.
To calculate the solvation of hydrophobic solutes, we have developed a method based on the fundamental measure treatment of density functional theory. This method allows us to carry out calculations of density profiles and the solvation energy for various hydrophobic molecules with high accuracy. We have applied the method to the hydration of various hydrocarbons (linear, branched and cyclic). The calculations of the entropic and enthalpic parts are also carried out. We have examined the question of the temperature dependence of the entropy convergence. Finally, we have calculated the mean force potential between two large hydrophobic nanoparticles immersed in water.