title: Quantitative structure-property relationships on photodegradation of polybrominated diphenyl ethers.
abstract: By partial least squares (PLS) regression, quantitative structure-property relationship (QSPR) models were developed for photodegradation rates (k(p)) and quantum yields (Phi) of polybrominated diphenyl ethers (PBDEs) in methanol/water (8:2), and photodegradation rates in pure methanol by UV light in the sunlight region, respectively. Quantum chemical descriptors computed by PM3 Hamiltonian were used as predictor variables. The cross-validated Q(cum)(2) values for three optimal QSPR models of PBDEs are above 0.90 (remarkably higher 0.50), indicating good predictive abilities for logk(p) and logPhi values of PBDEs. The QSPR results show that logk(p) values of PBDEs in methanol/water (8:2) and in pure methanol are governed by different molecular structural descriptors, respectively, which implies that photodegradation rates of PBDEs are affected by the characteristics of solution in which it takes place.
authors.affiliation: State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, Beijing 100875, PR China. junfengn@bnu.edu.cn
authors.forename: Junfeng
authors.initials: J
authors.lastname: Niu
authors.forename: Zhenyao
authors.initials: Z
authors.lastname: Shen
authors.forename: Zhifeng
authors.initials: Z
authors.lastname: Yang
authors.forename: Xingxing
authors.initials: X
authors.lastname: Long
authors.forename: Gang
authors.initials: G
authors.lastname: Yu
mesh_terms: D004785:Environmental Pollutants / Q000032:analysis* / Q000528:radiation effects; D005411:Flame Retardants / Q000032:analysis* / Q000528:radiation effects; D008956:Models, Chemical; D010647:Phenyl Ethers / Q000032:analysis* / Q000737:chemistry / Q000528:radiation effects; D010777:Photochemistry; D011075:Polybrominated Biphenyls / Q000032:analysis* / Q000737:chemistry / Q000528:radiation effects; D021281:Quantitative Structure-Activity Relationship; D014466:Ultraviolet Rays
chemical_list: D004785:Environmental Pollutants; D005411:Flame Retardants; D010647:Phenyl Ethers; D011075:Polybrominated Biphenyls