PLS-QSAR of the adult and developmental toxicity of chemicals to Hydra attenuata.
Autocorrelation descriptors encoding lipophilicity, molar refractivity, the H-bonding acceptor and donor ability of the molecules and also indicator variables were used to describe 30 organic chemicals characterized by their adult and developmental toxicities to Hydra attenuata. A PLS regression analysis was successfully employed to derive a QSAR model allowing the simulation of both endpoints. Comparisons were made with orthogonal regression analysis and different nonlinear regression analyses.
Devillers
J
J
CTIS, 3 Chemin de la Gravière, 69140 Rillieux La Pape, France. j.devillers@ctis.fr
Chezeau
A
A
Thybaud
E
E
D000367:Age Factors; D000818:Animals; D005544:Forecasting; D006829:Hydra / Q000254:growth & development; D006860:Hydrogen Bonding; D009930:Organic Chemicals / Q000633:toxicity; D012044:Regression Analysis; D013329:Structure-Activity Relationship; D014874:Water Pollutants, Chemical / Q000633:toxicity*
D009930:Organic Chemicals; D014874:Water Pollutants, Chemical