Quantitative structure-property relationships for predicting subcooled liquid vapor pressure (PL) of 209 polychlorinated diphenyl ethers (PCDEs) by DFT and the position of Cl substitution (PCS) methods

Atmospheric Environment

Volumn 41, Issue 17, 2007, Pages 3590-3603

  Zeng, Xiaolan ^a,c   Wang, Zunyao ^b   Ge, Zhigang ^b   Liu, Hongxia ^a  

^a GUILIN COLLEGE OF AEROSPACE TECHNOLOGY   (China)

^b JIAXING UNIVERSITY   (China)

^c XINYANG NORMAL UNIVERSITY   (China)

Author keywords

Density functional theory (DFT); Polychlorinated diphenyl ethers (PCDEs); Position of Cl substitution (PCS) method; Quantitative structure property relationship (QSPR); Subcooled liquid vapor pressure (PL)

Indexed keywords

POLYCHLORINATED DIPHENYL ETHERS (PCDE); POSITION OF CL SUBSTITUTION (PCS); QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIP (QSPR); THEORETICAL LINEAR SOLVATION ENERGY RELATIONSHIP (TLSER);

CHLORINE; DENSITY FUNCTIONAL THEORY; ETHERS; MOLECULAR DYNAMICS; OPTIMIZATION; POLYCHLORINATED BIPHENYLS;

VAPOR PRESSURE;

DIPHENYL ETHER; POLYCHLORINATED BIPHENYL; POLYCHLORINATED DIPHENYL ETHER DERIVATIVE; UNCLASSIFIED DRUG;

CHLORINE; GAUSSIAN METHOD; LIQUID; MODEL; PREDICTION; QUANTITATIVE ANALYSIS; VAPOR PRESSURE;

ARTICLE; DENSITY FUNCTIONAL THEORY; MATHEMATICAL COMPUTING; MOLECULAR INTERACTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; VAPOR PRESSURE;

EID: 34047247358     PISSN: 13522310     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.atmosenv.2006.12.039     Document Type: Article

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