Estimation of water solubility of polycyclic aromatic hydrocarbons using quantum chemical descriptors and partial least squares

QSAR and Combinatorial Science

Volumn 27, Issue 5, 2008, Pages 618-626

  Lu, Gui Ning ^a,c   Dang, Zhi ^a   Tao, Xue Qin ^b   Yi, Xiao Yun ^a  

^a SOUTH CHINA UNIVERSITY OF TECHNOLOGY   (China)

^b ZHONGKAI UNIVERSITY OF AGRICULTURE AND ENGINEERING   (China)

^c Rutgers University   (United States)

Author keywords

PAHs; PLS; QSPR; Quantum chemical descriptors; Water solubility

Indexed keywords

DENSITY FUNCTIONAL THEORY; LEAST SQUARES APPROXIMATIONS; ORGANIC POLLUTANTS; QUANTUM CHEMISTRY; SOLUBILITY; WATER POLLUTION;

B3LYP/6-31G; DENSITY-FUNCTIONAL-THEORY; DESCRIPTORS; PARTIAL LEAST SQUARE ANALYSIS; PARTIAL LEAST-SQUARES; PROPERTY; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP MODELS; QUANTUM CHEMICAL DESCRIPTORS; WATER SOLUBILITIES;

POLYCYCLIC AROMATIC HYDROCARBONS;

1 METHYLNAPHTHALENE; 2 METHYLNAPHTHALENE; 3 METHYLCHOLANTHRENE; ANTHRACENE; BENZO[A]PYRENE; BENZO[GHI]PERYLENE; BENZ[A]ANTHRACENE; CHRYSENE; CORONENE; DIMETHYLBENZ[A]ANTHRACENE; FLUORANTHENE; FLUORENE; NAPHTHALENE; PERYLENE; PHENANTHRENE; POLYCYCLIC AROMATIC HYDROCARBON; PYRENE;

ACCURACY; ARTICLE; CHEMICAL STRUCTURE; CONTROLLED STUDY; CORRELATION COEFFICIENT; DENSITY FUNCTIONAL THEORY; MOLECULAR MODEL; PARTIAL LEAST SQUARES REGRESSION; PREDICTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; QUANTUM CHEMISTRY; SOLUBILITY; VALIDATION PROCESS;

EID: 54949142849     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200710014     Document Type: Article

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