Quantitative structure-activity relationship of toxicity of alkyl(1-phenylsulfonyl) cycloalkane-carboxylates using MLSER model and Ab initio

QSAR and Combinatorial Science

Volumn 24, Issue 2, 2005, Pages 211-217

  Wang, Zun Yao ^a,b   Zhai, Zhi Cai ^b   Wang, Lian Sheng ^a  

^a NANJING UNIVERSITY   (China)

^b YANCHENG INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Ab initio; Alkyl(1 phenylsulfonyl) cycloalkane carboxylate; photobacterium phosphoreum; QSAR; Toxicity

Indexed keywords

CARBOXYLATION; COMPUTATIONAL CHEMISTRY; MOLECULAR GRAPHICS; POLARIZATION; QUANTUM CHEMISTRY;

AB INITIO; ALKYL(1-PHENYLSULFONYL) CYCLOALKANE-CARBOXYLATE; B3LYP/6-31G; CYCLO-ALKANES; GOOD CORRELATIONS; OPTIMAL CORRELATION; PHOTOBACTERIUM PHOSPHOREUM; POLARIZABILITIES; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTUM CHEMICAL DESCRIPTORS;

TOXICITY;

ALKYL GROUP; CARBOXYLIC ACID DERIVATIVE; CYCLOALKANE DERIVATIVE;

AB INITIO CALCULATION; ACCURACY; ANALYTICAL ERROR; ARTICLE; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; DIPOLE; ELECTRIC POTENTIAL; LC 50; MATHEMATICAL ANALYSIS; MATHEMATICAL MODEL; MODIFIED LINEAR SOLVATION ENERGY RELATIONSHIP; PARAMETER; PHYSICAL CHEMISTRY; POLARIZABILITY; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM CHEMISTRY; TECHNIQUE;

PHOTOBACTERIUM PHOSPHOREUM;

EID: 17144417298     PISSN: 1611020X     EISSN: None     Source Type: Journal    
DOI: 10.1002/qsar.200430873     Document Type: Article

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