Quantitative structure activity relationship (QSAR) between chlorinated alkene ELUMO and their chlorine

Walter Z. Tang , Fang Wang

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; <i>E<SUB>LUMO</SUB></i>; QSAR; uncertainty

Address

Walter Z. Tang, Fang Wang — Department of Civil and Environmental Engineering, Florida International University, 10555 West Flagler Street, Miami, FL 33174, USA

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