Ozonation of a mixture of estrogens and progestins in aqueous solution: Interpretation of experimental results by computational methods

Chemosphere

Volumn 89, Issue 11, 2012, Pages 1323-1329

  Rokhina, Ekaterina V ^a   Vattikonda, Nagarjuna S ^a   Johnson, Candice ^a   Suri, Rominder P S ^a  

^a Temple University   (United States)

Author keywords

DFT; Estrogenicity; Ozonation; QSAR; Steroid hormones; YES

Indexed keywords

COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; COMPUTATIONAL METHODS; DENSITY FUNCTIONAL THEORY; ENDOCRINOLOGY; LINEAR REGRESSION; MIXTURES; MOLECULAR ORBITALS; OZONE; OZONE WATER TREATMENT; OZONIZATION;

CORRELATION COEFFICIENT; ESTROGENICITY; FRONTIER MOLECULAR ORBITALS; MOLECULAR DESCRIPTORS; MULTIPLE LINEAR REGRESSIONS; QSAR; QUANTUM CHEMISTRY CALCULATIONS; STRUCTURE ACTIVITY RELATIONSHIPS;

STEROID HORMONES;

17ALPHA ESTRADIOL; DIHYDROEQUILIN; EQUILIN; ESTRADIOL; ESTRIOL; ESTROGEN DERIVATIVE; ESTRONE; ETHINYLESTRADIOL; GESTAGEN; GESTODENE; LEVONORGESTREL; MEDROGESTRONE; PROGESTERONE; TRIMEGESTRONE; UNCLASSIFIED DRUG;

ALCOHOL; AQUEOUS SOLUTION; COMPUTER SIMULATION; DRUG; ENVIRONMENTAL DEGRADATION; ESTROGENIC COMPOUND; EXPERIMENTAL STUDY; HORMONE; MOLECULAR ANALYSIS; NUMERICAL MODEL; OZONE; POLLUTANT REMOVAL; STEROID; WATER TREATMENT;

AQUEOUS SOLUTION; ARTICLE; DENSITY FUNCTIONAL THEORY; OZONATION; PREDICTIVE VALUE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM CHEMISTRY; WASTE COMPONENT REMOVAL; WATER TREATMENT;

EID: 84866601653     PISSN: 00456535     EISSN: 18791298     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2012.05.084     Document Type: Article

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