Prediction of Stability for Polychlorinated Biphenyls in Transformer Insulation Oil Through Three-dimensional Quantitative Structure-activity Relationship Pharmacophore Model and Full Factor Experimental Design

Effects analysis of substituent characteristics and solvents on the photodegradation of polybrominated diphenyl ethers

https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/pdf/10.1002/cem.3094

Chemometrics in China

Predicting gas chromatography relative retention times for polychlorinated biphenyls using chlorine substitution pattern contribution method

\n\nPolybrominated diphenyl ethers (PBDEs) are dangerous for the environment\nand human health because of their persistent organic pollutant (POP) characteristics, which have attracted\nextensive research attention. Raman spectroscopy is a simple highly sensitive detection operation.\nThis study was performed to obtain environmentally friendly non-POP PBDE derivatives with\nsimple detection-based molecular design and provide theoretical support for establishing enhanced\nRaman spectroscopic detection techniques.\n\n\n\nA three-dimensional quantitative structure-activity relationship (3DQSAR) pharmacophore\nmodel of characteristic PBDE Raman spectral was established using 20 and 10 PBDEs as training and\ntest sets, respectively. Full-factor experimental design was used to modify representative commercial\nPBDEs, and their flame retardancy and POP characteristics were evaluated.\n\n\n\nThe pharmacophore model (Hypo1) exhibited good predictive ability with the largest correlation\ncoefficient (R2) of 0.88, the smallest root mean square (RMS) value of 0.231, and total cost of\n81.488 with a configuration value of 12.56 (˂17).74 monosubstituted and disubstituted PBDE derivatives\nwere obtained based on the Hypo 1 pharmacophore model and full-factor experimental design auxiliary.\nTwenty PBDE derivatives were screened, and their flame-retardant capabilities were enhanced and\ntheir migration and bio-concentration were reduced (log(KOW) <5), with unchanged toxicity and high\nbiodegradability. The Raman spectral intensities increased up to 380%. In addition, interference analysis\nof the Raman peaks by group frequency indicated that the 20 PBDE derivatives were easily detected\nwith no interference in gaseous environments.\n\n\n\nNine pharmacophore models were constructed in this study; Hypo 1 was the most accurate.\nTwenty PBDE derivatives showed Raman spectral intensities increased up to 380%; these were\nclassified as new non-POP environmentally friendly flame retardants with low toxicity, low migration,\ngood biodegradability, and low bio-concentrations. 2D QSAR analysis showed that the most positive\nMilliken charge and lowest occupied orbital energy were the main contributors to the PBDE Raman\nspectral intensities. Raman peak analysis revealed no interference between the derivatives in gaseous\nenvironments.\n

Detection Method of Environmentally Friendly Non-POP PBDEs by Derivatization-Enhanced Raman Spectroscopy Using the Pharmacophore Model

The effects and regulatory actions of the polychlorinated biphenyls (PCBs) substituent characteristics on their relative retention times (RRTs) during gas chromatography were analyzed based on known experimental RRTs of 209 PCB congeners and biphenyl; the substituent characteristics used for this analysis included the total amount of substituents, the similarity between two phenyl rings in a single PCB congener, the substituents distribution in single phenyl ring, the main/second-order interactions effects at each position, and the combined effect of two phenyl rings. At last, the universality of regulation was validated on other experimental conditions. Among them, the full factorial experimental design included 10 factors correlated with each substituent position and two levels (0, 1) were initially applied to the domains of the substituent characteristics. The obtained results have revealed that increasing the total amount of substituents can increase the RRTs of PCBs linearly, but similarities between the two rings cannot control the RRTs effectively. Meanwhile, the more compact the substituent distributions on a single phenyl ring are, the bigger the RRTs of PCBs are. Based on a full factorial experimental design, the overall important trend for each position is as follows: para > meta > ortho and the main regulatory substituents for the second-order interaction effects are distributed in the same phenyl ring in the following sequence: No > Nm > Np. The congener with two perpendicular phenyl rings exhibits a milder combined effect on RRTs and smaller RRT relatively. The regulation has a good universality among different experimental conditions, revealing the dominant effect of substituent characteristics on RRTs of PCBs. Copyright © 2015 John Wiley & Sons, Ltd.

How do the substituents affect and regulate the relative retention times of polychlorinated biphenyls during gas chromatography

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How do the substituents affect and regulate the relative retention times of polychlorinated biphenyls during gas chromatography