基于IEF-PCM计算的多氯联苯半衰期预测

IF 2.4 Q3 Computer Science

Journal of Theoretical & Computational Chemistry Pub Date : 2019-12-02 DOI:10.1142/s0219633619500330

Shi-Jun Liao, Xinliang Yu, Jianfang Chen, Xianwei Huang

{"title":"基于IEF-PCM计算的多氯联苯半衰期预测","authors":"Shi-Jun Liao, Xinliang Yu, Jianfang Chen, Xianwei Huang","doi":"10.1142/s0219633619500330","DOIUrl":null,"url":null,"abstract":"Three-dimensional structures of 62 polychlorinated biphenyl (PCB) congeners were optimized with the integral equation formalism polarizable continuum model (IEF-PCM) in combination with the density functional theory (DFT) method at 6-31G(d) level. By applying support vector machine (SVM) algorithm, a nonlinear quantitative structure–property relationship (QSPR) model was built to predict half-lives (log [Formula: see text]) of 62 PCBs in juvenile rainbow trout. The optimal SVM model based on the parameters [Formula: see text] of 854.721 and [Formula: see text] of 0.0565 produces the root-mean-square (rms) errors of 0.0352 for the training set and 0.0446 for the test set, which are less than that of the previous models reported. The results suggest that it is feasible to build SVM models for the half-lives of PCBs with IEF-PCM and B3LYP/6-31G(d) for deriving structural descriptors.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":" ","pages":""},"PeriodicalIF":2.4000,"publicationDate":"2019-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633619500330","citationCount":"2","resultStr":"{\"title\":\"Prediction of the half-lives of polychlorinated biphenyls based on the IEF-PCM calculations\",\"authors\":\"Shi-Jun Liao, Xinliang Yu, Jianfang Chen, Xianwei Huang\",\"doi\":\"10.1142/s0219633619500330\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Three-dimensional structures of 62 polychlorinated biphenyl (PCB) congeners were optimized with the integral equation formalism polarizable continuum model (IEF-PCM) in combination with the density functional theory (DFT) method at 6-31G(d) level. By applying support vector machine (SVM) algorithm, a nonlinear quantitative structure–property relationship (QSPR) model was built to predict half-lives (log [Formula: see text]) of 62 PCBs in juvenile rainbow trout. The optimal SVM model based on the parameters [Formula: see text] of 854.721 and [Formula: see text] of 0.0565 produces the root-mean-square (rms) errors of 0.0352 for the training set and 0.0446 for the test set, which are less than that of the previous models reported. The results suggest that it is feasible to build SVM models for the half-lives of PCBs with IEF-PCM and B3LYP/6-31G(d) for deriving structural descriptors.\",\"PeriodicalId\":49976,\"journal\":{\"name\":\"Journal of Theoretical & Computational Chemistry\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":2.4000,\"publicationDate\":\"2019-12-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1142/s0219633619500330\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Theoretical & Computational Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1142/s0219633619500330\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Computer Science\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Theoretical & Computational Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1142/s0219633619500330","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Computer Science","Score":null,"Total":0}

引用次数: 2

摘要

采用积分方程形式极化连续统模型(IEF-PCM)结合密度泛函理论(DFT)方法，对62种多氯联苯(PCB)同系物在6-31G(d)水平上的三维结构进行了优化。应用支持向量机(SVM)算法，建立非线性定量结构-性质关系(QSPR)模型，预测虹鳟鱼幼鱼体内62种多氯联苯的半衰期(log[公式:见文])。基于参数[公式:见文]为854.721，[公式:见文]为0.0565的最优SVM模型，训练集的均方根误差为0.0352，测试集的均方根误差为0.0446，均小于之前报道的模型。结果表明，利用IEF-PCM和B3LYP/6-31G(d)建立多氯联苯半衰期SVM模型来推导结构描述符是可行的。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Prediction of the half-lives of polychlorinated biphenyls based on the IEF-PCM calculations

Three-dimensional structures of 62 polychlorinated biphenyl (PCB) congeners were optimized with the integral equation formalism polarizable continuum model (IEF-PCM) in combination with the density functional theory (DFT) method at 6-31G(d) level. By applying support vector machine (SVM) algorithm, a nonlinear quantitative structure–property relationship (QSPR) model was built to predict half-lives (log [Formula: see text]) of 62 PCBs in juvenile rainbow trout. The optimal SVM model based on the parameters [Formula: see text] of 854.721 and [Formula: see text] of 0.0565 produces the root-mean-square (rms) errors of 0.0352 for the training set and 0.0446 for the test set, which are less than that of the previous models reported. The results suggest that it is feasible to build SVM models for the half-lives of PCBs with IEF-PCM and B3LYP/6-31G(d) for deriving structural descriptors.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Journal of Theoretical & Computational Chemistry 化学-化学综合

CiteScore

1.70

自引率

0.00%

发文量

审稿时长

3 months

期刊介绍： The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry. JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem. Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.