Techno Press


Advances in Environmental Research   Volume 1, Number 4, December 2012, pages 257-276
DOI: http://dx.doi.org/10.12989/aer.2012.1.4.237
 
Quantitative structure activity relationship (QSAR) between chlorinated alkene ELUMO and their chlorine
Walter Z. Tang and Fang Wang

 
Abstract     [Full Text]
    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
 

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