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Advances in Environmental Research Volume 1, Number 4, December 2012 , pages 257-276 DOI: https://doi.org/10.12989/aer.2012.1.4.237 |
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Quantitative structure activity relationship (QSAR) between chlorinated alkene ELUMO and their chlorine |
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Walter Z. Tang and Fang Wang
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| Abstract | ||
| QSAR models for chlorinated alkenes were developed between ELUMO and their chlorine and carbon content. The aim is to provide valid QSAR model which is statistically validated for ELUMO prediction. Different molecular descriptors, NCl, NC and EHOMO have been used to take into account relevant information provided by molecular features and physicochemical properties. The best model were selected using Partial Least Square (PLS) and Multiple Linear Regression (MLR) led to models with satisfactory predictive ability for a data set of 15 chlorinated alkene compounds. | ||
| Key Words | ||
| chlorinated alkene; ELUMO; QSAR; uncertainty | ||
| Address | ||
| Walter Z. Tang and Fang Wang: Department of Civil and Environmental Engineering, Florida International University, 10555 West Flagler Street, Miami, FL 33174, USA | ||
