QSAR models for predicting the toxicity of halogenated phenols to Tetrahymena

被引：9

作者：

Chen, Xiao Hui ^{[1
]}

Shan, Zhi Jie ^{[2
]}

Zhai, Hong Lin ^{[2
]}

机构：

[1] Matern & Child Care Hosp Gansu Prov, Dept Pharm, Lanzhou, Peoples R China

[2] Lanzhou Univ, Coll Chem & Chem Engn, Lanzhou, Peoples R China

来源：

TOXICOLOGICAL AND ENVIRONMENTAL CHEMISTRY | 2017年 / 99卷 / 02期

关键词：

Halogenated phenols; Tetrahymena; quantitative structure-activity relationship; molecular design; IN-VITRO; PYRIFORMIS; TOXICOLOGY; DERIVATIVES;

D O I：

10.1080/02772248.2016.1165818

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

Halogenated phenols are industrial pollutants which may cause serious damage to the environment. In this work, a two-dimensional (2D) and two three-dimensional (3D) quantitative structure-activity relationship models for the toxicity prediction of halogenated phenols in Tetrahymena were developed. The structural factors that mainly influence toxicity were explored, agreeing with previously reported data. The results obtained with the 3D model were in agreement with those obtained with the 2D model. According to our findings, several new molecules with different predicted activities were designed.

引用

页码：273 / 284

页数：12

共 20 条

[1] Comparative study to predict toxic modes of action of phenols from molecular structures [J].

Brito-Sanchez, Y. ;

Castillo-Garit, J. A. ;

Le-Thi-Thu, H. ;

Gonzalez-Madariaga, Y. ;

Torrens, F. ;

Marrero-Ponce, Y. ;

Rodriguez-Borges, J. E. .

SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 2013, 24 (03) :235-251

[2] Comparison of the effect of phenol and its derivatives on protein and free radical formation in human erythrocytes (in vitro) [J].

Bukowska, B. ;

Michalowicz, J. ;

Krokosz, A. ;

Sicinska, P. .

BLOOD CELLS MOLECULES AND DISEASES, 2007, 39 (03) :238-244

[3] Catechol ortho-quinones: the electrophilic compounds that form depurinating DNA adducts and could initiate cancer and other diseases [J].

Cavalieri, EL ;

Li, KM ;

Balu, N ;

Saeed, M ;

Devanesan, P ;

Higginbotham, S ;

Zhao, J ;

Gross, ML ;

Rogan, EG .

CARCINOGENESIS, 2002, 23 (06) :1071-1077

[4] Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis [J].

Cronin, MTD ;

Aptula, AO ;

Duffy, JC ;

Netzeva, TI ;

Rowe, PH ;

Valkova, IV ;

Schultz, TW .

CHEMOSPHERE, 2002, 49 (10) :1201-1221

[5] Structure-toxicity relationships for phenols to Tetrahymena pyriformis [J].

Cronin, MTD ;

Schultz, TW .

CHEMOSPHERE, 1996, 32 (08) :1453-1468

[6] Oxidative catalysts for the transformation of phenolic pollutants: a brief review [J].

Gianfreda, Liliana ;

Iamarino, Giuseppina ;

Scelza, Rosalia ;

Rao, Maria A. .

BIOCATALYSIS AND BIOTRANSFORMATION, 2006, 24 (03) :177-187

[7] THE EXPANDING ROLE OF QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS (QSAR) IN TOXICOLOGY [J].

HANSCH, C ;

HOEKMAN, D ;

LEO, A ;

ZHANG, LT ;

LI, P .

TOXICOLOGY LETTERS, 1995, 79 (1-3) :45-53

[8] Comparative QSAR Studies on Toxicity of Phenol Derivatives Using Quantum Topological Molecular Similarity Indices [J].

Hemmateenejad, Bahram ;

Mehdipour, Ahmad R. ;

Miri, Ramin ;

Shamsipur, Mojtaba .

CHEMICAL BIOLOGY & DRUG DESIGN, 2010, 75 (05) :521-531

[9] The treatment of phenolic wastewater using a moving bed bio-reactor [J].

Hosseini, SH ;

Borghei, SM .

PROCESS BIOCHEMISTRY, 2005, 40 (3-4) :1027-1031

[10] Adsorption of phenol from aqueous solutions using mesoporous carbon prepared by two-stage process [J].

Kennedy, L. John ;

Vijaya, J. Judith ;

Kayalvizhi, K. ;

Sekaran, G. .

CHEMICAL ENGINEERING JOURNAL, 2007, 132 (1-3) :279-287

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