| Title | A quantitative structure-property relationship study on reaction rate constants for reductive debromination of polybrominated diphenyl ethers by zero-valent iron |
| Authors | Hu, Jiwei Zhuang, Yuan Luo, Jin Wei, Xionghui |
| Affiliation | Guizhou Provincial Key Lab for Info. Systems of Mountainous Areas and Protection of Ecological Env., Guizhou Normal University, Guiyang 550001, China Department of Civil and Environmental Engineering, Stanford University, Stanford, CA94305, United States Department of Applied Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China |
| Issue Date | 2012 |
| Citation | 2nd International Conference on Chemical Engineering and Advanced Materials, CEAM 2012.Guangzhou, China,550-553(2668-2675). |
| Abstract | A quantitative structure property relationship (QSPR) study was performed in this work to develop models for predicting reaction rate constants for reductive debromination of polybrominated diphenyl ethers (PBDEs) by zero-valent iron (ZVI). Both multiple linear regression (MLR) and artificial neural network (ANN) methods were employed for QSPR studies based on the experimental kinetic data of the fourteen PBDE congeners. Both the developed MLR and ANN models could give satisfactory prediction abilities, and the performance of the ANN model seems slightly better than that of the MLR model. In addition, energy of lowest unoccupied molecular orbital (ELUMO) and total energy (TE) were found to be the two relatively important variables in the ANN model via the assessment using both the Garson's algorithm and connection weight approach. ? (2012) Trans Tech Publications, Switzerland. |
| URI | http://hdl.handle.net/20.500.11897/412221 |
| DOI | 10.4028/www.scientific.net/AMR.550-553.2668 |
| Indexed | EI |
| Appears in Collections: | å å¦ä¸ å å å·¥ç¨ å¦é ¢ |
