Molecular electronegativity distance vector model for the Prediction of bioconcentration factors in fish
β Scribed by Shu-Shen Liu; Li-Tang Qin; Hai-Ling Liu; Da-Qiang Yin
- Book ID
- 106239847
- Publisher
- Springer-Verlag
- Year
- 2007
- Tongue
- English
- Weight
- 233 KB
- Volume
- 14
- Category
- Article
- ISSN
- 1610-2940
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Quantitative structure-activity relationship (QSAR) models for bioconcentration factor (BCF) prediction applicable to 131 organic compounds of different chemical structures were prepared. The study showed that the best QSAR model, p BCF = 0.00250227 M W -0.0723952 E T -0.21352 eHOMO -0.892481 eLUMO
## Prediction of chromatographic relative retention time of polychlorinated biphenyls from the molecular electronegativity distance vector Using the molecular electronegativity distance vector (MEDV) descriptors derived directly from the molecular topological structures, the gas chromatographic rel