Externally predictive single-descriptor based QSPRs for physico-chemical properties of polychlorinated-naphthalenes: Exploring relationships of log SW, log KOA, and log KOW with electron-correlation

Journal of Hazardous Materials

Volumn 296, Issue , 2015, Pages 68-81

  Chayawan, ^a   Vikas, ^a  

^a PANJAB UNIVERSITY   (India)

Author keywords

Aqueous solubility; Electron correlation; Partition coefficients; Persistent organic pollutants; QSPR; Quantum chemical descriptors

Indexed keywords

CHEMICAL BONDS; ELECTRON CORRELATIONS; ELECTRONEGATIVITY; ELECTRONS; NAPHTHALENE; ORGANIC POLLUTANTS; QUANTUM CHEMISTRY; QUANTUM THEORY; SOLUBILITY;

AQUEOUS SOLUBILITY; PARTITION COEFFICIENT; PERSISTENT ORGANIC POLLUTANT (POP); QSPR; QUANTUM CHEMICAL DESCRIPTORS;

INDICATORS (CHEMICAL);

OCTANOL; POLYCHLORINATED NAPHTHALENE; WATER; CHLORINATED HYDROCARBON; NAPHTHALENE DERIVATIVE; POLLUTANT;

AQUEOUS SOLUTION; CORRELATION; EMPIRICAL ANALYSIS; NAPHTHALENE; PARTITION COEFFICIENT; PHYSICOCHEMICAL PROPERTY;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; CONTROLLED STUDY; DIPOLE; ELECTRON; PARTITION COEFFICIENT; PHYSICAL CHEMISTRY; QUANTITATIVE STRUCTURE PROPERTY RELATION; SOLUBILITY; ANALYSIS; CHEMICAL MODEL; CHEMISTRY; POLLUTANT; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM THEORY;

ELECTRONS; ENVIRONMENTAL POLLUTANTS; HYDROCARBONS, CHLORINATED; MODELS, CHEMICAL; NAPHTHALENES; PHYSICOCHEMICAL PHENOMENA; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY; SOLUBILITY;

EID: 84928328457     PISSN: 03043894     EISSN: 18733336     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2015.04.028     Document Type: Article

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