QSAR modeling of bioconcentration factors in fish based on fragment   constants and structural correction factors

doi:10.1081/PFC-100106191

CORC > 北京大学 > 城市与环境学院

	QSAR modeling of bioconcentration factors in fish based on fragment constants and structural correction factors
	Tao, S ; Hu, HY ; Xu, FL ; Dawson, R ; Li, BG ; Cao, J
刊名	journal of environmental science and health part b pesticides food contaminants and agricultural wastes
	2001
关键词	QSAR BCF fish fragment constant GUPPY POECILIA-RETICULATA WATER PARTITION-COEFFICIENTS MOLECULAR CONNECTIVITY ORGANIC CHEMICALS RAINBOW-TROUT PREDICTION BIOTRANSFORMATION BIOACCUMULATION ELIMINATION PESTICIDES
DOI	10.1081/PFC-100106191
英文摘要	The quantitative structure-activity relationship between the BCF and fragment constant of organic chemicals was studied using a database containing 337 experimental BCF values. The database covered a large variety of chemicals ranging from the very hydrophobic to the very hydrophilic with logKow values between 0.39 and 8.60. The structural features affecting the BCFs were identified and evaluated during a preliminary modeling. A final linear multivariate regression model was derived that was able to account for as much as 98.0% of the variation in the experimental BCF values. The mean absolute error for the final model was 0.315 log-units. In addition, the predictability and robustness of the model was also evaluated.; Environmental Sciences; Public, Environmental & Occupational Health; SCI(E); EI; PubMed; 0; ARTICLE; 5; 631-649; 36
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/200534]
专题	城市与环境学院
推荐引用方式 GB/T 7714	Tao, S,Hu, HY,Xu, FL,et al. QSAR modeling of bioconcentration factors in fish based on fragment constants and structural correction factors[J]. journal of environmental science and health part b pesticides food contaminants and agricultural wastes,2001.
APA	Tao, S,Hu, HY,Xu, FL,Dawson, R,Li, BG,&Cao, J.(2001).QSAR modeling of bioconcentration factors in fish based on fragment constants and structural correction factors.journal of environmental science and health part b pesticides food contaminants and agricultural wastes.
MLA	Tao, S,et al."QSAR modeling of bioconcentration factors in fish based on fragment constants and structural correction factors".journal of environmental science and health part b pesticides food contaminants and agricultural wastes (2001).