Prediction of glass transition temperature of polyacrylate using a quantitative structure property relationship model

被引：3

作者：

Tong, Jianbo ^{[1
,2
]}

Xu, Xiameng ^{[1
,2
]}

Liu, Shuling ^{[1
,2
]}

Che, Ting ^{[1
,2
]}

Li, Yunfei ^{[1
,2
]}

Hu, Zhe ^{[1
,2
]}

Meng, Yuanliang ^{[1
,2
]}

机构：

[1] Shaanxi Univ Sci & Technol, Coll Chem & Chem Engn, Xian 710021, Peoples R China

[2] Shaanxi Univ Sci & Technol, Minist Educ, Key Lab Auxiliary Chem & Technol Chem Ind, Xian 710021, Peoples R China

来源：

POLYMER SCIENCE SERIES A | 2013年 / 55卷 / 08期

关键词：

QSAR; QSPR; VALIDATION; TOXICITY;

D O I：

10.1134/S0965545X13080075

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Quantitative structure property relationships are systematically studied for glass transition temperature simulation of polyacrylate. A newly developed descriptor-generalized correlative index is used for the expression of chemical structure of polyacrylate. A multiple linear regression model is built after screening some insignificant parameters with the stepwise multiple regression technique. The correlation coefficient R (cum) and cross-validated correlation coefficient Q (cum) are 0.991 and 0.985, respectively. Furthermore, the superior performance of the MLR model is tested by the external set, the correlation coefficient is Q (ext) = 0.920. In conclusion, generalized correlative index descriptor can be used for estimating and predicting glass transition temperature of polyacrylate.

引用

页码：487 / 492

页数：6

共 25 条

[1]

Askadskii A.A., 2003, COMP MATER SCI, P696

[2]

Bicerano J., 1996, PREDICTION POLYM PRO, P528

[3]

BRANDRUP J, 1999, POLYM HDB, P198

[4] Correlation between the glass transition temperatures and repeating unit structure for high molecular weight polymers [J].

Cao, CZ ;

Lin, YB .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2003, 43 (02) :643-650

[5] Preparation and characterization of pure polyacrylate polymer colloid through emulsion polymerization using a novel initiator [J].

Chen, Lijun ;

Wu, Fengqin .

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2011, 392 (01) :300-304

[6] Glass Transition Temperature of Polymer Films That Slip [J].

Clough, Andrew ;

Peng, Dongdong ;

Yang, Zhaohui ;

Tsui, Ophelia K. C. .

MACROMOLECULES, 2011, 44 (06) :1649-1653

[7] Beware of q2! [J].

Golbraikh, A ;

Tropsha, A .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2002, 20 (04) :269-276

[8] QSPR predictions of heat of fusion of organic compounds using Bayesian regularized artificial neural networks [J].

Goodarzi, Mohammad ;

Chen, Tao ;

Freitas, Matheus P. .

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2010, 104 (02) :260-264

[9] Validated QSAR prediction of OH tropospheric degradation of VOCs: Splitting into training-test sets and consensus modeling [J].

Gramatica, P ;

Pilutti, P ;

Papa, E .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2004, 44 (05) :1794-1802

[10] QSPR studies on the aqueous solubility of PCDD/Fs by using artificial neural network combined with stepwise regression [J].

Jiao, Long ;

Li, Hua .

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2010, 103 (02) :90-95

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