A DFT-based QSAR study of the toxicity of quaternary ammonium compounds on Chlorella vulgaris

Chemosphere

Volumn 80, Issue 1, 2010, Pages 46-52

  Zhu, Menjun ^a   Ge, Fei ^a   Zhu, Runliang ^a   Wang, Xueye ^a   Zheng, Xiaoyan ^a  

^a XIANGTAN UNIVERSITY   (China)

Author keywords

Aquatic organism; DFT; PLS; QSAR; Quaternary ammonium compounds; Toxicity

Indexed keywords

AMMONIUM COMPOUNDS; AQUATIC ORGANISMS; ATOMS; LEAST SQUARES APPROXIMATIONS; MOLECULAR GRAPHICS; QUANTUM CHEMISTRY; TOXICITY;

CORRELATION COEFFICIENT; DFT-BASED DESCRIPTORS; INDEPENDENT VARIABLES; PARTIAL LEAST SQUARES ANALYSIS; QSAR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; QUATERNARY AMMONIUM COMPOUND; REGRESSION COEFFICIENT;

COMPUTATIONAL CHEMISTRY;

BENZYLDIMETHYLDODECYLAMMONIUM CHLORIDE; CETALKONIUM HALIDE; CETRIMIDE; CETRIMONIUM CHLORIDE; DODECYLTRIMETHYLAMMONIUM BROMIDE; ETHYLDODECYLDIMETHYLAMMONIUM BROMIDE; HEXADECYLPYRIDIUM BROMIDE; HYDROGEN; MECETRONIUM BROMIDE; OCTADECYLTRIMETHYLAMMONIUM; QUATERNARY AMMONIUM DERIVATIVE; TETRADECYLTRIMETHYLAMMONIUM BROMIDE; UNCLASSIFIED DRUG;

AMMONIUM COMPOUND; AQUATIC ORGANISM; GREEN ALGA; LEAST SQUARES METHOD; TOXICITY;

ARTICLE; CHLORELLA VULGARIS; CONTROLLED STUDY; CORRELATION COEFFICIENT; ENTROPY; MEDIAN EFFECTIVE CONCENTRATION; NONHUMAN; POLARIZATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS; TOXICOLOGICAL PARAMETERS;

CHLORELLA VULGARIS; CHLOROPHYTA;

EID: 77952668298     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2010.03.044     Document Type: Article

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