Provider: ingentaconnect
Database: ingentaconnect
Content: application/x-research-info-systems
TY - ABST
AU - Tao, Shu
AU - Lu, Xiaoxia
AU - Cao, Jun
AU - Dawson, R.
TI - A Comparison of the Fragment Constant and Molecular Connectivity Indices Models for Normalized Sorption Coefficient Estimation
JO - Water Environment Research
PY - 2001-05-01T00:00:00///
VL - 73
IS - 3
SP - 307
EP - 313
KW - NORMALIZED SORPTION COEFFICIENT
KW - MOLECULAR CONNECTIVITY INDICES MODEL
KW - QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP
KW - FRAGMENT CONSTANT MODEL
N2 - 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.
UR - http://www.ingentaconnect.com/content/wef/wer/2001/00000073/00000003/art00007
M3 - doi:10.2175/106143001X139326
UR - http://dx.doi.org/10.2175/106143001X139326
ER -