Quantitative structure – Photodegradation relationships of polybrominated diphenyl ethers, phenoxyphenols and selected organochlorines
| Autor: | Patricia Moreira Bastos, Eldbjørg S. Heimstad, Åke Bergman, Mikael Harju, Johan Eriksson |
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| Rok vydání: | 2009 |
| Předmět: |
Quantitative structure–activity relationship
Environmental Engineering Health Toxicology and Mutagenesis Quantitative Structure-Activity Relationship Ether Polar surface area chemistry.chemical_compound Partial charge Polybrominated diphenyl ethers Phenols Halogenated Diphenyl Ethers Hydrocarbons Chlorinated Environmental Chemistry HOMO/LUMO Environmental Restoration and Remediation Principal Component Analysis Persistent organic pollutant Photolysis Public Health Environmental and Occupational Health General Medicine General Chemistry Pollution Models Chemical chemistry Environmental chemistry Environmental Pollutants Polybrominated Biphenyls Half-Life |
| Zdroj: | Chemosphere. 77:914-921 |
| ISSN: | 0045-6535 |
| DOI: | 10.1016/j.chemosphere.2009.08.037 |
| Popis: | Among other developments, the technological revolution has lead to introduction of new chemicals to better serve in instruments and materials. The consequences of the extensive increase in use of new chemicals can be detected in the environment world wide, i.e. in wildlife and humans. To ensure this problem to be minimised in the future, new chemicals need to be subjected to predictive assessments before commercialised. To facilitate screening, qualitative structure-activity relationships, quantitative structure-activity relationships may be applied to describe reactivity of chemicals. Physico-chemical properties of chemicals such as partition coefficients and half-lives for the various environmental compartments are essential input data in multimedia environmental fate models. In this study we examine how structural characteristics can quantitatively describe laboratory determined photolytic half-lives of halogenated compounds of different classes, such as polybrominated diphenyl ethers (PBDEs), hydroxylated brominated diphenyl ethers (OH-PBDEs), and other organohalogens. A total of 30 chemicals with experimentally measured half-lives are used. Results reveal that the most important descriptors for describing the half-lives of the brominated compounds are the energy gap (GAP-1) between HOMO-1 and LUMO, the lowest partial charge on a halogen atom (Qhal-), topological polar surface area (TPSA), the atom with highest radical superdelocalizability (Rad-super+) and LUMO density (LUMO+). |
| Databáze: | OpenAIRE |
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