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Highlights • Various methods are distinguished by the framework of molecular representation. • The method to determine molecular abundance is another distinction. • The deterministic models are relatively limited to the lighter fractions. • The stochastic models are more pertinent to the heavier fractions. • Analytical data is the foundation for the development of molecular reconstruction. Abstract Molecular reconstruction is popular in current oil refinery modeling. It aims to understand the refining process from the molecular level, to predict product properties accurately, to optimize the processes, and to increase the value of each molecule. Molecular reconstruction technique determines the detailed molecular composition of petroleum fractions through obtainable bulk properties and chemical details. In this paper, the existing molecular reconstruction models involving models with a set of predefined deterministic molecules, stochastic reconstruction method, structure-oriented lumping method, molecular type-homologous series matrix method, reconstruction by entropy maximization method, stochastic reconstruction-entropy maximization method and state space representation method are reviewed and compared. The credibility of the simulated composition and the drawbacks of molecular reconstruction technique are also discussed. [ABSTRACT FROM AUTHOR]

Abstract: High performance liquid chromatographic (HPLC) method has been developed to separate the members of a library including 24 benzylidenecycloalkanone-type structures and to characterize their lipophilicity. The experimental lipophilicity data (k) of the compounds have been compared with their calculated lipophilicity parameters (CLOGP). In general, good correlations between the measured and calculated lipophilicities have been found and these results were in good accordance with our previously data obtained in case of structurally related molecular libraries. In addition, cytotoxicity screening has been performed to determine the antiproliferative activity of these compounds. Some of the investigated compounds possessed noticeable inhibitory potential. Based on the correlation between the antiproliferative activity and experimentally determined lipophilicity of the molecules investigated, limited structural demands to obtain more potent compounds can be exhibited to support the synthetic design. [Copyright &y& Elsevier]

Abstract: A molecular library based on E-2-arylmethylene-1-tetralone has been designed and synthesized. A reversed phase high performance liquid chromatographic (RP-HPLC) method has been developed and applied to separate them and to characterize their lipophilicity. The chromatographic method applied here was suitable to separate the structural (ortho and para) isomers of compounds and was sensitive enough to differentiate their lipophilicities. The measured (k′) and computer calculated (CLOGP) lipophilicity values has been compared. Good linear correlation has been found in the case of these structurally related molecules. In vitro biological assay has been performed with Methylene blue dying to investigate the antiproliferative potency of the compounds synthesized in this work. The measured (k′) and calculated (CLOGP) lipophilicities of the compounds were compared with the antiproliferative activities and an optimum value of lipophilicity has been found for these compounds. [Copyright &y& Elsevier]