Journal
CHEMOSPHERE
Volume 90, Issue 6, Pages 1980-1986Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.chemosphere.2012.10.065
Keywords
Mixture toxicity; Non-polar narcotic chemical; Quantitative structure-activity relationships; Multiple linear regression method (MLR); Radial basis function neural network (RBFNN)
Categories
Funding
- Natural Science Foundation of shandong Province [ZR2012BM016]
- Portuguese Fundacao para a Ciencia e a Tecnologia (FCT) [SFRH/BPD/63666/2009]
- European Social Found
- Fundação para a Ciência e a Tecnologia [SFRH/BPD/63666/2009] Funding Source: FCT
Ask authors/readers for more resources
Environmental contaminants are frequently encountered as mixtures, and research on mixture toxicity is a hot topic until now. In the present study, the mixture toxicity of non-polar narcotic chemical was modeled by linear and nonlinear statistical methods, that is to say, by forward stepwise multilinear regression (MLR) and radial basis function neural networks (RBFNNs) from molecular descriptors that are calculated and be defined as composite descriptors according to the fractional concentrations of the mixture components. The statistical parameters provided by the MLR model were R-2 = 0.9512, RMS = 0.3792, F = 1402.214 and LOOq(2) = 0.9462 for the training set, and R-2 = 0.9453, RMS = 03458, F = 276.671 and q(ext)(2) = 0.9450 for the external test set. The RBFNN model gave the following statistical results, namely: R-2 = 0.9779, RMS = 0.2498, F = 3188.202 and LOOq(2) = 0.9746 for the training set, and R-2 = 0.9763, RMS = 0.2358, F = 660.631 and q(ext)(2) = 0.9745, for the external test set. Overall, these results suggest that the QSAR MLR-based model is a simple, reliable, credible and fast tool for the prediction mixture toxicity of non-polar narcotic chemicals. The RBFNN model gave even improved results. In addition, epsilon(LUMO+1) (the energy of the second lowest unoccupied molecular orbital) and PPSA (total charge weighted partial positively surface area) were found to have high correlation with the mixture toxicity. (c) 2012 Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available