A comparison of the fragment constant and molecular connectivity indices models for normalized sorption coefficient estimation.
Fragment constant and molecular connectivity indices models were developed based on the measured normalized sorption coefficient values of 592 chemicals. The two models were compared for precision in terms of their adjusted coefficients of determination and their mean residuals. Model robustness was evaluated and compared using jackknifed mean residuals derived from class-by-class deletion. Results indicated that a relatively greater precision could be achieved using the fragment constant approach compared with the molecular connectivity indices model. The adjusted coefficients of determination of the two models were 0.965 and 0.765 and the mean residuals were 0.366 and 0.440, respectively. Although there were a relatively small number of independent variables involved, the robustness of the molecular connectivity indices model was greater than that of the fragment constant method as far as extrapolation among chemical classes is concerned.
Tao
S
S
Department of Urban and Environmental Sciences, Peiking University, Beijing, PR China.
Lu
X
X
Cao
J
J
Dawson
R
R
D000327:Adsorption; D016208:Databases, Factual; D007700:Kinetics; D008962:Models, Theoretical; D012989:Soil Pollutants / Q000032:analysis*; D013329:Structure-Activity Relationship; D015262:Xenobiotics / Q000737:chemistry*
D012989:Soil Pollutants; D015262:Xenobiotics