摘要
Based on the theoretical linear solvation energy relationship and quantum chemical descriptors computed by AM1 Hamiltonian, a new approach was developed to predict the partitioning of some organic compounds between the airborne particulate and air. It could be successfully used to study the partitioning of organic compounds from air into airborne particulate, and evaluate the potential risk of or-ganic compounds.
Based on the theoretical linear soivation energy relationship and quantum chemical descriptors computed by AM1 Hamiitonian, a new approach was developed to predict the partitioning of some organic compounds between the airborne particulate and air. It could be successfully used to study the partitioning of organic compounds from air into airborne particulate, and evaluate the potential risk of organic compounds.
基金
This work was supported by the National Key Basic Research Program(Grant No.G 1999045708-03-01).
关键词
有机化合物
空气传播
微粒
分割系数
量子论
organic compound, quantum chemical descriptor, partitioning coefficient, QSPR.
