QSAR Study on the Flavor Intensity of Flavor Compositions in Foods by Electronegativity Distance Vector and Quantum Chemical Parameters

LI Ming-jian; FENG Zhang-jun

doi:10.3969/j.issn.0254-0037.2012.10.027

Journal of Beijing University of Technology > 2012 > 38(10): 1588-1591. > DOI: 10.3969/j.issn.0254-0037.2012.10.027

LI Ming-jian, FENG Zhang-jun. QSAR Study on the Flavor Intensity of Flavor Compositions in Foods by Electronegativity Distance Vector and Quantum Chemical Parameters[J]. Journal of Beijing University of Technology, 2012, 38(10): 1588-1591. DOI: 10.3969/j.issn.0254-0037.2012.10.027

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QSAR Study on the Flavor Intensity of Flavor Compositions in Foods by Electronegativity Distance Vector and Quantum Chemical Parameters

LI Ming-jian,
FENG Zhang-jun^,

School of Chemistry & Chemical Engineering, Xuzhou Institute of Technology, Xuzhou 221111, Jiangsu, China

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Received Date: September 08, 2010
Available Online: December 02, 2022

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Abstract

Based on the revision of the electronegativity distance vector(M_k),the quantum chemical parameters(Q_i),and the leaps-and-bounds regression,three-parameter mathematics models with four types crockors of twelve flavor molecules in food have been built.These models are robust after they are verified by using V_IF test and F test.Results show that the functional groups,such as —CH₃,—CH,—OH and —O—,and E_homo,ΔE of a molecule produce great influence on the crockors of the flavor compounds.
- flavor compound,
- crockor value,
- electronegativity distance vector,
- quantum chemical parameter

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