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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Vivas-Reyes, Ricardo Viola-Rhenals, Maricela Drosos, Juan Carlos |
| Description | Country affiliation: Colombia Author Affiliation: Drosos JC ( Grupo de Química Cuántica y Teórica, Facultad de Ciencias Exactas y naturales, Programa de Química, Universidad de Cartagena, Cartagena de Indias, Colombia.) |
| Abstract | Polycyclic aromatic compounds (PAHs) are of concern in environmental chemistry and toxicology. In the present work, a QSRR study was performed for 209 previously reported PAHs using quantum mechanics and other sources descriptors estimated by different approaches. The B3LYP/6-31G* level of theory was used for geometrical optimization and quantum mechanics related variables. A good linear relationship between gas-chromatographic retention index and electronic or topologic descriptors was found by stepwise linear regression analysis. The molecular polarizability (alpha) and the second order molecular connectivity Kier and Hall index ((2)chi) showed evidence of significant correlation with retention index by means of important squared coefficient of determination, (R(2)), values (R(2)=0.950 and 0.962, respectively). A one variable QSRR model is presented for each descriptor and both models demonstrates a significant predictive capacity established using the leave-many-out LMO (excluding 25% of rows) cross validation method's q(2) cross-validation coefficients q(2)(CV-LMO25%), (obtained q(2)(CV-LMO25%) 0.947 and 0.960, respectively). Furthermore, the physicochemical interpretation of selected descriptors allowed detailed explanation of the source of the observed statistical correlation. The model analysis suggests that only one descriptor is sufficient to establish a consistent retention index-structure relationship. Moderate or non-significant improve was observed for quantitative results or statistical validation parameters when introducing more terms in predictive equation. The one parameter QSRR proposed model offers a consistent scheme to predict chromatographic properties of PAHs compounds. |
| ISSN | 00219673 |
| Issue Number | 26 |
| Journal | Journal of Chromatography A |
| Volume Number | 1217 |
| e-ISSN | 18733778 |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2010-06-25 |
| Publisher Place | Netherlands |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Polycyclic Hydrocarbons, Aromatic Chemistry Chromatography, Gas Methods Molecular Structure Quantitative Structure-activity Relationship Journal Article Discipline Analytical Chemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Organic Chemistry Medicine Analytical Chemistry Biochemistry |
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