title: Using molecular docking between organic chemicals and lipid membrane to revise the well known octanol-water partition coefficient of the mixture.
abstract: The octanol-water partition coefficient of a mixture has been widely used to predict the baseline toxicity of non-polar narcotic chemical mixtures, since toxic effects are usually generated by multiple mixtures. However, it remains unclear whether the validity of log Kowmix can be demonstrated, because experimental methods cannot be used to determine this parameter. The invalidity and the further revision of log Kowmix were therefore studied by using molecular docking between non-polar narcotic chemicals and lipid membrane (E(binding)). The results show E(binding) is a feasible substitute parameter for log Kow because their relationship is linear. Based on a molecular docking and QSAR model, a new calculated method of log Kowmix was proposed as follows: log(Kowmix)=∑x(i)log Kowi. Comparison of this new method with the established methods demonstrates the invalidity of the latter, and therefore the former is suggested to be used to calculate the log Kowmix of organic chemical mixtures.
authors.affiliation: State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai 200092, China.
authors.forename: Ting
authors.initials: T
authors.lastname: Wang
authors.forename: Xianghong
authors.initials: X
authors.lastname: Zhou
authors.forename: Dali
authors.initials: D
authors.lastname: Wang
authors.forename: Daqiang
authors.initials: D
authors.lastname: Yin
authors.forename: Zhifen
authors.initials: Z
authors.lastname: Lin
mesh_terms: D020003:1-Octanol / Q000737:chemistry*; D002462:Cell Membrane / Q000378:metabolism; D002492:Central Nervous System Depressants / Q000737:chemistry / Q000378:metabolism* / Q000633:toxicity; D008563:Membrane Lipids / Q000378:metabolism*; D008962:Models, Theoretical; D009930:Organic Chemicals / Q000737:chemistry / Q000378:metabolism* / Q000633:toxicity; D021281:Quantitative Structure-Activity Relationship; D014867:Water / Q000737:chemistry*
chemical_list: D002492:Central Nervous System Depressants; D008563:Membrane Lipids; D009930:Organic Chemicals; D014867:Water; D020003:1-Octanol