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:

• Glycol Ethers
• Xylenes
• Hydra Attenuata
• Autocorrelation Method
• Pls Regression