title: Maternal-fetal transfer rates of PCBs, OCPs, PBDEs, and dioxin-like compounds predicted through quantitative structure-activity relationship modeling.
abstract: The present study aims to predict the maternal-fetal transfer rates of the polychlorinated biphenyls (PCBs), organochlorine pesticides (OCPs), and polybrominated diphenyl ethers (PBDEs), and dioxin-like compounds using a quantitative structure-activity relationship model. The relation between the maternal-fetal transfer rate and the contaminants' physicochemical properties was investigated by multiple linear regression (MLR), partial least square regression (PLS), and random forest regression (RF). The 10-fold cross-validation technique estimated low predictive performances for both MLR and PLS models (R2CV= 0.425 ± 0.0964 for MLR and R2CV= 0.492 ± 0.115 for PLS) and is in agreement with an external test (R2pred= 0.129 for MLR and R2pred= 0.123 for PLS). In contrast, the RF model exhibits good predictive performance, estimated through 10-fold cross-validation (R2CV= 0.566 ± 0.0885) and an external test set (R2pred= 0.519). Molecular weight and polarity were selected in all models as important parameters that may predict the ability of a molecule to cross the placenta to the fetus.
authors.affiliation: Clinical Cell Biology and Medicine, Graduate School of Medicine, Chiba University, Chuo-ku Inohana 1-8-1, Chiba City, Japan. a_eguchi@chiba-u.jp.
authors.forename: Akifumi
authors.initials: A
authors.lastname: Eguchi
authors.affiliation: Center for Preventive Medical Sciences, Chiba University, Inage-ku Yayoi-cho 1-33, Chiba City, Japan.
authors.forename: Masamichi
authors.initials: M
authors.lastname: Hanazato
authors.affiliation: Center for Preventive Medical Sciences, Chiba University, Inage-ku Yayoi-cho 1-33, Chiba City, Japan.
authors.forename: Norimichi
authors.initials: N
authors.lastname: Suzuki
authors.affiliation: Center for Preventive Medical Sciences, Chiba University, Inage-ku Yayoi-cho 1-33, Chiba City, Japan.
authors.forename: Yoshiharu
authors.initials: Y
authors.lastname: Matsuno
authors.affiliation: Center for Preventive Medical Sciences, Chiba University, Inage-ku Yayoi-cho 1-33, Chiba City, Japan.
authors.forename: Emiko
authors.initials: E
authors.lastname: Todaka
authors.affiliation: Center for Preventive Medical Sciences, Chiba University, Inage-ku Yayoi-cho 1-33, Chiba City, Japan.|Department of Bioenvironmental Medicine, Graduate School of Medicine, Chiba University, Chuo-ku Inohana 1-8-1, Chiba City, Japan.
authors.forename: Chisato
authors.initials: C
authors.lastname: Mori
mesh_terms: D004147:Dioxins / Q000032:analysis* / Q000737:chemistry; D005260:Female; D005333:Fetus; D055768:Halogenated Diphenyl Ethers / Q000032:analysis* / Q000737:chemistry; D006801:Humans; D006843:Hydrocarbons, Chlorinated / Q000032:analysis* / Q000737:chemistry; D016018:Least-Squares Analysis; D016014:Linear Models; D010575:Pesticides / Q000032:analysis*; D011078:Polychlorinated Biphenyls / Q000032:analysis* / Q000737:chemistry; D011247:Pregnancy; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004147:Dioxins; D055768:Halogenated Diphenyl Ethers; D006843:Hydrocarbons, Chlorinated; D010575:Pesticides; D011078:Polychlorinated Biphenyls
keywords: Dioxins; Maternal transfer rate; POPs; QSAR