Water Activated Carbon Organics Adsorption Structure- Property Relationships.pdf

Leonardo Journal of Sciences ISSN 1583-0233 Issue 5, July-December 2004 p. 63-73 Water Activated Carbon Organics Adsorption Structure - Property Relationships Lorentz J?NTSCHI Technical University of Cluj-Napoca, Romania, Abstract Investigation (determination) of chemical compounds properties need time and many resources when is performed by classical way, or experimentations. Nowadays a number of quantitative structure-property relationships (QSPRs) were developed in order to shorting the research and analysis time of chemical properties on classes of compounds. The ability of the molecular descriptor family (MDF) was used to produce QSPRs for estimating the adsorption onto activated carbon in water. A number of sixteen organics and theirs adsorption onto activated carbon in water serves for QSPRs obtaining. The MDF methodology include the three-dimensional model of the molecules building using the HyperChem software, MDF members generating using a set of Pre Hypertext Processor (PHP) programs, storing using a MySQL database server, and finally with a set of Delphi Multiple Linear Regression programs structure- property relationships findings. A number of 105319 MDF members enter into multiple linear regressions findings. Five from our best QSPRs are presented, one mono-varied, two bi-varied and two tri-varied models. The MDF QSPR methodology has big potential in finding QSPR models and is proved for adsorption onto activated carbon in water of studied organics. Keywords: Organics Adsorption, QSPR, MDF 63 http://ljs.academicdirect.ro Water Activated Carbon Organics Adsorption Structure - Property Relationships Lorentz J?NTSCHI Introduction The adsorption experimental data enable to evaluate the adsorptions for the chemicals of interest but if the numbers of chemical are large is most useful to develop quantitative structure-property relationship (QSPR) models in order to estimate the adsorptions of new orga