PLS-QSAR of the adult and developmental toxicity of chemicals to Hydra attenuata

Abstract : 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.
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James Devillers, Aurélie Chezeau, Eric Thybaud. PLS-QSAR of the adult and developmental toxicity of chemicals to Hydra attenuata. SAR and QSAR in Environmental Research, Taylor & Francis, 2002, 13 (7-8), pp.705-712. ⟨10.1080/1062936021000043445⟩. ⟨ineris-00962837⟩

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