title: On enumeration of congeners of common persistent organic pollutants.
abstract: Congeners are molecules based on the same carbon skeleton but different by the number of substituents and/or a substitution pattern. Various Persistent Organic Pollutants (POPs) exist in the environment as families of halogen substituted congeners and/or their hydroxyl and methoxy substituted derivatives. Numbers of possible congeners resulting from substitution of a parent POP molecule with only one type of chemical group are generally available. At the same time, numbers of mixed-substituent congeners have not been counted and presented yet, although there is an increasing interest in such as is the increasing number of research articles presenting results on already identified Cl-/Br-mixed type congeners and/or their HO-/CH(3)O-mixed metabolites. We have enumerated and counted possible mixed-substituent congeners of common POPs. This article presents the obtained numbers for congener families of benzene, naphthalene, biphenyl, diphenyl ether, dibenzo-p-dioxin, dibenzofuran, anthracene, pyrene and others and obtained by substitution of up to five chemical group types.
authors.affiliation: Computational Research Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Berkeley, CA 94720-8139, USA. mharanczyk@lbl.gov
authors.forename: Maciej
authors.initials: M
authors.lastname: Haranczyk
authors.forename: Tomasz
authors.initials: T
authors.lastname: Puzyn
authors.forename: Esmond G
authors.initials: EG
authors.lastname: Ng
mesh_terms: D000873:Anthracenes / Q000032:analysis / Q000737:chemistry; D001554:Benzene / Q000032:analysis / Q000737:chemistry; D001572:Benzofurans / Q000032:analysis / Q000737:chemistry; D002244:Carbon / Q000737:chemistry; D004147:Dioxins / Q000032:analysis / Q000737:chemistry; D004784:Environmental Monitoring; D004785:Environmental Pollutants / Q000032:analysis / Q000737:chemistry*; D015394:Molecular Structure; D009281:Naphthalenes / Q000032:analysis / Q000737:chemistry; D009930:Organic Chemicals / Q000032:analysis / Q000737:chemistry*; D010647:Phenyl Ethers / Q000032:analysis / Q000737:chemistry; D011721:Pyrenes / Q000032:analysis / Q000737:chemistry
chemical_list: D000873:Anthracenes; D001572:Benzofurans; D004147:Dioxins; D004785:Environmental Pollutants; D009281:Naphthalenes; D009930:Organic Chemicals; D010647:Phenyl Ethers; D011721:Pyrenes; C031721:naphthalene; D002244:Carbon; C023614:dibenzofuran; C030984:pyrene; C034020:anthracene; D001554:Benzene; C020887:dibenzo(1,4)dioxin