title: QSPR models for predicting generator-column-derived octanol/water and octanol/air partition coefficients of polychlorinated biphenyls.
abstract: Octanol/water (K(OW)) and octanol/air (K(OA)) partition coefficients are two important physicochemical properties of organic substances. In current practice, K(OW) and K(OA) values of some polychlorinated biphenyls (PCBs) are measured using generator column method. Quantitative structure-property relationship (QSPR) models can serve as a valuable alternative method of replacing or reducing experimental steps in the determination of K(OW) and K(OA). In this paper, two different methods, i.e., multiple linear regression based on dragon descriptors and hologram quantitative structure-activity relationship, were used to predict generator-column-derived log K(OW) and log K(OA) values of PCBs. The predictive ability of the developed models was validated using a test set, and the performances of all generated models were compared with those of three previously reported models. All results indicated that the proposed models were robust and satisfactory and can thus be used as alternative models for the rapid assessment of the K(OW) and K(OA) of PCBs.
authors.affiliation: School of Public Health, Zhengzhou University, Zhengzhou 450001, China; Key Laboratory of Environmental Medicine Engineering of Ministry of Education, Southeast University, Nanjing 210009, China.
authors.forename: Jintao
authors.initials: J
authors.lastname: Yuan
authors.affiliation: Key Laboratory of Natural Medicine and Immune-Engineering of Henan Province, Henan University, Kaifeng 475004, China.
authors.forename: Shuling
authors.initials: S
authors.lastname: Yu
authors.affiliation: Key Laboratory of Environmental Medicine Engineering of Ministry of Education, Southeast University, Nanjing 210009, China.
authors.forename: Ting
authors.initials: T
authors.lastname: Zhang
authors.affiliation: Shangqiu Medical College, Shangqiu, Henan Province 476100, China.
authors.forename: Xuejie
authors.initials: X
authors.lastname: Yuan
authors.affiliation: School of Public Health, Zhengzhou University, Zhengzhou 450001, China.
authors.forename: Yunyuan
authors.initials: Y
authors.lastname: Cao
authors.affiliation: School of Public Health, Zhengzhou University, Zhengzhou 450001, China.
authors.forename: Xingchen
authors.initials: X
authors.lastname: Yu
authors.affiliation: School of Public Health, Zhengzhou University, Zhengzhou 450001, China.
authors.forename: Xuan
authors.initials: X
authors.lastname: Yang
authors.affiliation: School of Public Health, Zhengzhou University, Zhengzhou 450001, China. Electronic address: yaowu@zzu.edu.cn.
authors.forename: Wu
authors.initials: W
authors.lastname: Yao
mesh_terms: D000388:Air; D004785:Environmental Pollutants / Q000737:chemistry*; D016014:Linear Models; D008956:Models, Chemical; D000442:Octanols / Q000737:chemistry*; D011078:Polychlorinated Biphenyls / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D014867:Water / Q000737:chemistry*
chemical_list: D004785:Environmental Pollutants; D000442:Octanols; D014867:Water; D011078:Polychlorinated Biphenyls
keywords: Hologram quantitative structure–activity relationship; Octanol/air partition coefficient; Octanol/water partition coefficient; Polychlorinated biphenyls; Quantitative structure–property relationship