Electronic Attribute-based Quantitative Structure-Activity Relationships for Median Effect Concentration of Organic Compounds

• Main Authors: Fang-Wei Wu, 吳芳瑋
• Other Authors: 張家銘
• Format: Others
• Language: zh-TW
• Published: 2011
• Online Access: http://ndltd.ncl.edu.tw/handle/73662135314829108460

碩士 === 中興大學 === 土壤環境科學系所 === 99 === QSARs are currently being applied in many disciplines, with many pertaining to the study of toxicological activities of environmentally important molecules and drug design. Nevertheless, there is still room to improve the QSARs to become a tool for studying the mechanism. But there are some problems in QSAR that it can’t become a tool for studying the mechanism. Therefore, this study expected QSAR to become a research mechanism tools through descriptors of electronic attributes established integral information of chemical reactions. Electronic has four different attributes (contact, non-contact, deformation, non-deformation), pairwise combine to four major chemical bonding forces (covalent bond, ionic bond, where der Waals force and hydrophilic interactions). The aim of the present study was to represent an attempt to correlate the electronic attribute-based descriptors with the experimentally determine the toxicity of substituted Organic Compounds to the Photobacterium phosphoreum. The results showed that the main toxicity mechanism of benzene and naphthalene compounds to Photobacterium phosphoreum is ionic bond and covalent bond , respectively. In addition, the QSAR models are predictive and descriptors of electronic attributes establish chemical reaction descriptors (chemical bonding) integrity. In summary, it can be concluded from the information presented in this study that a model based on electronic attributes not only can calculate the toxicity of any hypothetical compound of the series, but also can identify mechanism of organic compounds.