Semi-empirical topological method for prediction of the gas chromatographic relative retention times of Polybrominated Diphenyl Ethers (PBDEs)

Journal of Molecular Modeling

Volumn 13, Issue 5, 2007, Pages 611-627

  Liu, Hong Yan ^a   Liu, Shu Shen ^b   Qin, Li Tang ^a  

^a GUILIN UNIVERSITY OF TECHNOLOGY   (China)

^b Tongji University   (China)

Author keywords

Polybrominated diphenyl ethers (PBDEs); QSRR; Relative retention time(RRT); Variable selection and modeling based on prediction (VSMP)

Indexed keywords

BROMINE; POLYBROMINATED DIPHENYL ETHER;

ARTICLE; ATOM; CALCULATION; CHEMICAL STRUCTURE; CORRELATION COEFFICIENT; GAS CHROMATOGRAPHY; MOLECULAR MODEL; MOLECULAR WEIGHT; POLLUTANT; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SYNTHESIS; VALIDATION PROCESS;

CHROMATOGRAPHY, GAS; MODELS, CHEMICAL; MODELS, MOLECULAR; PHENYL ETHERS; POLYBROMINATED BIPHENYLS; PREDICTIVE VALUE OF TESTS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 34247648165     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-007-0195-6     Document Type: Article

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