Evaluation of the enrichment and amplification effect of   pentachlorobenzene with lower bioconcentration in the food chain before and   after modification

Ruihao SUN; Meijin DU; Yu LI

Article Details

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

Publisher:

TUBITAK

Journal:

Turkish Journal of Chemistry 2019 Vol.43 Issue 6, pp.1532-1551

Document Type:

Article

Publication Date:

11/2019

Document Language:

English

Document ID (Org No.):

2000725518

Frequency:

Bimonthly

eISSN:

1303-6130

pISSN:

1300-0527

Abstract:

 

In this paper, in order to construct a 3D quantitative   structure--activity relationship (QSAR) model with the chlorobenzene (CB)   molecular structure parameter as an independent variable and the   octanol-water partition coefficient (KOW)KOW)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 (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 (Chlamydomonas reinhardtii →→\to Daphnia pulex→→\to Danio rerio→→\to pelican). Furthermore, the enrichment capacity of   the modified pentachlorobenzene in some edible animals (such as pigs, cows,   sheep, chickens, ducks, rabbits, and fish) also decreased.

Article Details

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

Publisher: TUBITAK

Journal: Turkish Journal of Chemistry 2019 Vol.43 Issue 6, pp.1532-1551

Document Type: Article

Publication Date: 11/2019

Document Language: English

Document ID (Org No.): 2000725518

Frequency: Bimonthly

eISSN: 1303-6130

pISSN: 1300-0527

Issues

Authors:

Ruihao SUN | Meijin DU | Yu LI

Publisher:

TUBITAK

Journal:

Turkish Journal of Chemistry 2019 Vol.43 Issue 6, pp.1532-1551

Document Type:

Article

Publication Date:

11/2019

Document Language:

English

Document ID (Org No.):

2000725518

Frequency:

Bimonthly

eISSN:

1303-6130

pISSN:

1300-0527