Updated Abraham model correlations for enthalpies of solvation of organic solutes dissolved in benzene and acetonitrile

A search of the published chemical and engineering literature found enthalpy of solution data for an additional 104 and 49 organic compounds dissolved in benzene and acetonitrile, respectively. Standard thermodynamic relationships were used to convert the experimental enthalpy of solution data, ΔH_solv, to enthalpies of solvation, ΔH_solv. Updated Abraham model correlations were derived for describing gas-to-benzene and gas-to-acetonitrile enthalpies of solvation by combining the 104 and 49 additional values to existing benzene and acetonitrile ΔH_solv databases. The updated Abraham model correlations for benzene and acetonitrile described the observed ΔH_solv values to within overall standard deviations of less than 3.4 kJ mol^?1.     

Cytotoxicity and 2D-QSAR study of some heterocyclic compounds

Herein we have studied the cytotoxicity and quantitative structure–activity relationship (QSAR) of heterocyclic compounds containing cyclic urea and thiourea nuclei. A set of 22 hydantoin and thiohydantoin related heterocyclic compounds were investigated with respect to their LC₅₀ values (Log of LC₅₀) against brine shrimp lethality bioassay in order to derive the 2D-QSAR models using MLR, PLS and ANN methods. The best predictive models by MLR, PLS and ANN methods gave highly significant square correlation coefficient (R²) values of 0.83, 0.81 and 0.91 respectively. The model also exhibited good predictive power confirmed by the high value of cross validated correlation coefficient Q² (0.74).