Prediction and application in QSPR of aqueous solubility of sulfur-containing aromatic esters using GA-based MLR with quantum descriptors

Water Research

Volumn 36, Issue 12, 2002, Pages 2975-2982

  Yin, Chunsheng ^a   Liu, Xinhui ^a   Guo, Weimin ^b   Lin, Teng ^a   Wang, Xiaodong ^a   Wang, Liansheng ^a  

^a NANJING UNIVERSITY   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

Aqueous solubility; Genetic algorithm; Multiple linear regression; Quantum chemical semi empirical descriptors; Stepwise regression; Sulfur containing carboxylates

Indexed keywords

ESTERS; GENETIC ALGORITHMS; REGRESSION ANALYSIS; SOLUBILITY; SULFUR COMPOUNDS;

QUANTUM DESCRIPTORS;

AROMATIC COMPOUNDS;

BENZENE DERIVATIVE; CARBOXYL GROUP; CARBOXYLIC ACID DERIVATIVE; ESTER DERIVATIVE; ORGANIC COMPOUND; SULFUR DERIVATIVE;

ESTER; SOLUBILITY; SULFUR; WASTEWATER; WATER TREATMENT;

ACCURACY; ANALYTIC METHOD; ANALYTICAL ERROR; AQUEOUS SOLUTION; ARTICLE; CALCULATION; GENETIC ALGORITHM; MOLECULAR DYNAMICS; MULTIVARIATE ANALYSIS; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION; QUANTUM CHEMISTRY; REGRESSION ANALYSIS; SOLUBILITY; STEREOSPECIFICITY; SURFACE CHARGE; VALIDATION PROCESS;

EID: 0035993425     PISSN: 00431354     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0043-1354(01)00532-2     Document Type: Article

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