PubAg

Main content area

QSAR Modeling of Toxicity of Acyclic Quaternary Ammonium Compounds on Scenedesmus Quadricauda Using 2D and 3D Descriptors

Author:
Qiu, J., Dai, Y., Zhang, X. S., Chen, G. S.
Source:
Bulletin of environmental contamination and toxicology 2013 v.91 no.1 pp. 83-88
ISSN:
0007-4861
Subject:
Scenedesmus quadricauda, models, quantitative structure-activity relationships, quaternary ammonium compounds, toxicity
Abstract:
Optimized calculation of typical acyclic quaternary ammonium compounds (QACs) was performed at B3LYP/6-311G** level using density functional theory (DFT) method. A two- dimensional quantitative structure–activity relationship (2D-QSAR) model was established with the obtained structure parameters as theoretical descriptors. And then three-dimensional quantitative structure–activity relationship (3D-QSAR) models were built using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods respectively. The 2D and 3D QSAR models exhibit optimum stability and predictive ability, revealing that steric and electronic effects influence the toxicity of acyclic QACs to Scenedesmus Quadricauda mostly.
Agid:
597164