Modeling photoinduced toxicity of PAHs based on DFT-calculated descriptors

Chemosphere

Volumn 76, Issue 7, 2009, Pages 999-1005

  Wang, Ying ^a   Chen, Jingwen ^a   Li, Fei ^a   Qin, Hong ^a   Qiao, Xianliang ^a   Hao, Ce ^b  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^b Dept of Environ Sci and Technol   (China)

Author keywords

Density functional theory; Mechanism; Photoinduced toxicity; Polycyclic aromatic hydrocarbons; QSAR

Indexed keywords

COMPUTATIONAL CHEMISTRY; DENSITY FUNCTIONAL THEORY; DYES; ELECTRON AFFINITY; EXCITED STATES; FREE RADICALS; LEAST SQUARES APPROXIMATIONS; MECHANISMS; MINERAL OILS; MOLECULAR GRAPHICS; MOLECULAR ORBITALS; POLARIZATION; TOXICITY;

HIGHEST OCCUPIED MOLECULAR ORBITAL; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MOLECULAR STRUCTURAL PARAMETERS; PARTIAL LEAST-SQUARES REGRESSION; PHOTOINDUCED TOXICITY; POLYCYCLIC AROMATIC HYDROCARBONS (PAHS); QSAR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS;

POLYCYCLIC AROMATIC HYDROCARBONS;

2 PHENYLNAPHTHALENE; ANTHRACENE; BENZO[A]PYRENE; BENZO[B]FLUORANTHENE; BENZO[B]FLUORENE; BENZO[E]PYRENE; BENZO[GHI]FLUORANTHENE; BENZO[GHI]PERYLENE; BENZO[K]FLUORANTHENE; BENZO[RST]PENTAPHENE; BENZ[A]ANTHRACENE; BENZ[B]ANTHRACENE; CHRYSENE; DIBENZ[A,H]ANTHRACENE; FLUORANTHENE; FLUORENE; FREE RADICAL; INDENO[1,2,3 CD]PYRENE; PHENANTHRENE; POLYCYCLIC AROMATIC HYDROCARBON; PYRENE; UNCLASSIFIED DRUG;

FREE RADICAL; LEAST SQUARES METHOD; MODELING; MOLECULAR ANALYSIS; PAH; PARTITIONING; PHOTOCHEMISTRY; PROBABILITY DENSITY FUNCTION; QUANTITATIVE ANALYSIS; REACTION KINETICS; REGRESSION ANALYSIS; TOXICITY; TOXICOLOGY;

ARTICLE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; LIGHT ABSORPTION; MOLECULAR DYNAMICS; MOLECULAR MODEL; PARTIAL LEAST SQUARES REGRESSION; PHOTOTOXICITY; POLARIZATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RISK ASSESSMENT; TOXICOLOGY;

LEAST-SQUARES ANALYSIS; MODELS, THEORETICAL; PHOTOCHEMISTRY; POLYCYCLIC HYDROCARBONS, AROMATIC; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY; THERMODYNAMICS;

EID: 67749129042     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2009.04.010     Document Type: Article

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