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Quantitative structure-retention relationships (QSRRs) model was developed for predicting the gas chromatography retention indices of 169 constituents of essential oils. The ordered predictors selection algorithm was used to select three descriptors (one constitutional index and two edge adjacency indices) from 4885 descriptors. The final QSRR model (model(More)
Concentration addition (CA) and independent action (IA) have been used to describe the mixture of components having similar and dissimilar mode of action (MOA), respectively. Environmentally relevant mixture does, however, not follow the strictly similar or dissimilar MOA. A novel model, which integrated CA with IA based on the multiple linear regression(More)
Diabetes remains a life-threatening disease. The clinical profile of diabetic subjects is often worsened by the presence of several long-term complications, for example neuropathy, nephropathy, retinopathy, and cataract. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on a series of(More)
Accurate description of hormetic dose-response curves (DRC) is a key step for the determination of the efficacy and hazards of the pollutants with the hormetic phenomenon. This study tries to use support vector regression (SVR) and least squares support vector regression (LS-SVR) to address the problem of curve fitting existing in hormesis. The SVR and(More)
Non-monotonic (biphasic) dose-response relationships, known as hormetic relationships, have been observed across multiple experimental systems. Several models were proposed to describe non-monotonic relationships. However, few studies provided comprehensive description of hermetic quantities and their potential application. In this study, five biphasic(More)
The objective of this paper is to build a reliable model based on the molecular electronegativity distance vector (MEDV) descriptors for predicting the blood-brain barrier (BBB) permeability and to reveal the effects of the molecular structural segments on the BBB permeability. Using 70 structurally diverse compounds, the partial least squares regression(More)
Results from three mathematical approaches to predict the toxicity of uniform design mixtures of four heavy metals (HMs) including Cd(II), Ni(II), Cu(II), and Zn(II) and six ionic liquids (ILs) were compared to the observed toxicity of these mixtures on Vibrio qinghaiensis sp.-Q67. Single toxicity analysis indicated that the ILs had greater toxicity than(More)
A number of descriptors were employed to characterize the molecular structures of the 128 estrogen receptor β ligands. A quantitative structure–activity relationship (QSAR) model of these compounds was developed by the variable selection method based on variable interaction. The QSAR model with five descriptors was internally and externally validated. The(More)
The nature of most environmental contaminants comes from chemical mixtures rather than from individual chemicals. Most of the existed mixture models are only valid for non-interactive mixture toxicity. Therefore, we built two simple linear regression-based concentration addition (LCA) and independent action (LIA) models that aim to predict the combined(More)
Polychlorinated biphenyls (PCBs) are some of the most prevalent pollutants in the total environment and receive more and more concerns as a group of ubiquitous potential persistent organic pollutants. Using the variable selection and modeling based on prediction (VSMP), the molecular electronegativity distance vector (MEDV) derived directly from the(More)