The stochastic regression analysis as a tool in ecotoxicological QSAR studies.
Correspondence factor analysis (CFA) was used in conjunction with linear regression analysis to examine the structure-activity relationships of 50 benzene derivatives tested on Pimephales promelas. From nine molecular descriptions (numbers of C, H, O, N, Br, Cl, NO2, OH, and NH2 included in the molecules), CFA made it possible to define five new independent variables which were introduced in a stepwise regression analysis procedure to describe the acute toxicity (96-h LC50) of the aromatic compounds. The model log 1/C = -0.727F1 + 1.248F3 + 4.052 (r = 0.918; s = 0.270) is more relevant to describe the ecotoxicological behavior of the studied compounds on the fathead minnow than that obtained with principal components (log 1/C = 0.151 PC1 -0.271 PC2 + 4.124; r = 0.737; s = 0.460). The heuristic potency of this particular statistical analysis, which is called stochastic regression analysis, is discussed in detail.
Devillers
J
J
CTIS, BP 29, 01500 Ambérieu en Bugey, France.
Zakarya
D
D
Chastrette
M
M
Doré
J C
JC
D000818:Animals; D001555:Benzene Derivatives / Q000633:toxicity; D003530:Cyprinidae; D003627:Data Interpretation, Statistical; D004463:Ecology; D005163:Factor Analysis, Statistical; D012044:Regression Analysis; D013269:Stochastic Processes; D013329:Structure-Activity Relationship; D014116:Toxicology / Q000379:methods*
D001555:Benzene Derivatives