- Turkish Journal of Chemistry
- Volume:43 Issue:6
- Evaluation of the enrichment and amplification effect of pentachlorobenzene with lower bioconcentrat...
Evaluation of the enrichment and amplification effect of pentachlorobenzene with lower bioconcentration in the food chain before and after modification
Authors : Ruihao SUN, Meijin DU, Yu LI
Pages : 1532-1551
View : 13 | Download : 8
Publication Date : 0000-00-00
Article Type : Research Paper
Abstract :In this paper, in order to construct a 3D quantitative structure--activity relationship insert ignore into journalissuearticles values(QSAR); model with the chlorobenzene insert ignore into journalissuearticles values(CB); molecular structure parameter as an independent variable and the octanol-water partition coefficient insert ignore into journalissuearticles values($K_{OW});$ as a dependent variable, 9 kinds of CB molecules were used as training sets and 3 kinds of CB molecules were used as test sets. We adopted the QSAR module in the Sybyl-X2.0 software from the Tripos Corporation insert ignore into journalissuearticles values(USA);. The molecular modification of the pentachlorobenzene molecule with low bioconcentration was carried out by combining a three-dimensional contour map and fractional factorial design. The results showed that the toxicity, migration, and enrichment of 17 new pentachlorobenzene molecules with low bioconcentration decreased and their degradability increased; it was also found that the concentration and amplification effect of the pentachlorobenzene molecules in the food chain decreased after modification when compared with unmodified pentachlorobenzene, which was determined by docking premodified and modified pentachlorobenzene molecules with enzymes in living organisms in a food chain insert ignore into journalissuearticles values(Chlamydomonas reinhardtii $\to $Daphnia pulex$\to $Danio rerio$\to $pelican);. Furthermore, the enrichment capacity of the modified pentachlorobenzene in some edible animals insert ignore into journalissuearticles values(such as pigs, cows, sheep, chickens, ducks, rabbits, and fish); also decreased.Keywords : Pentachlorobenzene, molecular modification, bioconcentration, molecular docking