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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)
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)
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)
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)
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)
A five-variable model (model M2) was developed for the bioconcentration factors (BCFs) of nonpolar organic compounds (NPOCs) by using molecular electronegativity distance vector (MEDV) to characterize the structures of NPOCs and variable selection and modeling based on prediction (VSMP) to select the optimum descriptors. The estimated correlation(More)
Compound contamination and toxicity interaction demand the development of models that have an insight into the combined toxicity of chemicals. Two novel mixture toxicity indices, concentration addition index (CAI) and effect addition index (EAI), were developed to quantitatively characterize the toxicity interaction within four binary mixture systems(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)
Quantitative structure-retention relationship (QSRR) models were developed for the retention indices of 505 frequently reported components of plant essential oils. Multiple linear regression was used to build QSRR models for the dimethyl silicone, dimethyl silicone with 5% phenyl groups, and polyethylene glycol stationary phases. We tried to improve the(More)