QSAR modeling of the adult and developmental toxicity of glycols, glycol ethers and xylenes to Hydra attenuata.
Autocorrelation descriptors encoding lipophilicity, molar refractivity, the H-bonding acceptor ability and H-bonding donor ability of the molecules were used to describe glycols, glycol ethers, and xylenes characterized by their adult and developmental toxicities to Hydra attenuata. A PLS regression analysis was employed to derive a QSAR model allowing to simulate both endpoints. Comparisons were made with classical regression analyses using the 1-octanol/water partition coefficient as molecular descriptor.
Devillers
J
J
CTIS, Rillieux La Pape, France. j.devillers@ctis.fr
Chezeau
A
A
Thybaud
E
E
Rahmani
R
R
D000367:Age Factors; D000818:Animals; D004987:Ethers / Q000737:chemistry; D006018:Glycols / Q000633:toxicity*; D006829:Hydra; D008956:Models, Chemical; D012044:Regression Analysis; D013329:Structure-Activity Relationship; D014874:Water Pollutants, Chemical / Q000633:toxicity*; D014992:Xylenes / Q000633:toxicity*
D004987:Ethers; D006018:Glycols; D014874:Water Pollutants, Chemical; D014992:Xylenes