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.
Keywords: Autocorrelation method; Glycol ethers; Hydra attenuata; PLS regression; Xylenes
Document Type: Research Article
Affiliations: 1: CTIS, 3 Chemin de la Gravière, Rillieux La Pape 69140, France 2: INERIS, Parc Technologique Alata, BP no 2, Verneuil-en-Halatte 60550, France 3: Laboratoire de Toxicologie Moléculaire et Cellulaire, Centre INRA d'Antibes, 41 Bd du Cap, Antibes 06606, CEDEX, France
Publication date: 01 January 2002
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