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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Ma, Guangcai Yuan, Quan Yu, Haiying Lin, Hongjun Chen, Jianrong Hong, Huachang |
| Description | Author Affiliation: Ma G ( College of Geography and Environmental Sciences, Zhejiang Normal University, Yingbin Avenue 688, 321004, Jinhua, PR China.); Yuan Q ( College of Geography and Environmental Sciences, Zhejiang Normal University, Yingbin Avenue 688, 321004, Jinhua, PR China.); Yu H ( College of Geography and Environmental Sciences, Zhejiang Normal University, Yingbin Avenue 688, 321004, Jinhua, PR China. Electronic address: yhy@zjnu.cn.); Lin H ( College of Geography and Environmental Sciences, Zhejiang Normal University, Yingbin Avenue 688, 321004, Jinhua, PR China.); Chen J ( College of Geography and Environmental Sciences, Zhejiang Normal University, Yingbin Avenue 688, 321004, Jinhua, PR China.); Hong H ( College of Geography and Environmental Sciences, Zhejiang Normal University, Yingbin Avenue 688, 321004, Jinhua, PR China.) |
| Abstract | The binding of organic chemicals to serum albumin can significantly reduce their unbound concentration in blood and affect their biological reactions. In this study, we developed a new QSAR model for bovine serum albumin (BSA) - water partition coefficients (K ) of neutral organic chemicals with large structural variance, logK values covering 3.5 orders of magnitude (1.19-4.76). All chemical geometries were optimized by semi-empirical PM6 algorithm. Several quantum chemical parameters that reflect various intermolecular interactions as well as hydrophobicity were selected to develop QSAR model. The result indicates the regression model derived from logK , the most positive net atomic charges on an atom, Connolly solvent excluded volume, polarizability, and Abraham acidity could explain the partitioning mechanism of organic chemicals between BSA and water. The simulated external validation and cross validation verifies the developed model has good statistical robustness and predictive ability, thus can be used to estimate the logK values for chemicals in application domain, accordingly to provide basic data for the toxicity assessment of the chemicals. |
| File Format | HTM / HTML |
| ISSN | 01476513 |
| Journal | Ecotoxicology and Environmental Safety |
| Volume Number | 138 |
| e-ISSN | 10902414 |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2017-04-01 |
| Publisher Place | Netherlands |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Environmental Sciences Models, Chemical Organic Chemicals Chemistry Serum Albumin, Bovine Water Hydrophobic And Hydrophilic Interactions Quantitative Structure-activity Relationship Journal Article |
| Content Type | Text |
| Resource Type | Article |
| Subject | Pollution Health, Toxicology and Mutagenesis Public Health, Environmental and Occupational Health |
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