Molecular Shape and Connectivity Models for Predicting Biodegradability of Substituted Aromatic Compounds

journal6 ›› 2008, Vol. 29 ›› Issue (1): 95-100.

• Chemistry and chemical engineering • Previous Articles Next Articles

Molecular Shape and Connectivity Models for Predicting Biodegradability of Substituted Aromatic Compounds

(School of Chemistry and Chemical Engineering,Xuzhou Normal University, Xuzhou 221116,Jiangsu China)

Online:2008-01-25 Published:2012-05-26

Abstract

Abstract: Five variables quantitative structure-biodegradability relationship (QSBR) model was established applying Kier’s molecular connectivity indices (mXvt) and shape indices(mK) simulation analysis of the biochemical oxygen demand (BOD) of 42 substituted aromatic compounds with (by) activated sludge.The model determined that coefficient(R) is 0.482,and standard deviation is 10.706,which possessed robustness and predictability.The model was superior to fragment constant model (R=0.223) and the neural network approach (R=0.427) of literature [3].

Key words: substituted aromatic compounds, biochemical oxygen demand (BOD), molecular connectivity indices, molecular shape indices, quantitative structure-biodegradability relationship (QSBR) model

GUAN Li-Na, ZHU nan, ZHOU Jun, FENG Chang-Jun. Molecular Shape and Connectivity Models for Predicting Biodegradability of Substituted Aromatic Compounds[J]. journal6, 2008, 29(1): 95-100.

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Molecular Shape and Connectivity Models for Predicting Biodegradability of Substituted Aromatic Compounds

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