PREDICTION OF LOG KOA PARTITION COEFFICIENTs FOR T-PCABs BY NEURAL NETWORK

摘要：

In this study are given computationally predicted data on log KOA for all 209 t-PCABs. The values of log KOA for PCABs ranged from 8.30 to 13.17 based on the MOPAC and from 8.38 to 13.49 based on the GAUSSIAN programs. The molecular descriptors were computed for 209 PCABs based on the level of the density functional theory and using BLYP hybrid functional and 6-311++G** basis sets. PM6 semi-empirical method used in the MOPAC was the latest parameterization of the NDDO method.

作者: Wilczynska-Piliszek A J Piliszek S Falandysz J

作者单位: Department of Environmental Chemistry,Ecotoxicology & Food Toxicology,University of Gdansk,Sobieskiego 18,Gdansk 80-952,Poland

会议类型: 国际会议

会议名称: 29th International Symposium on Halogenated Persistent Organic Pollutants(第29届国际持久性有机污染物研讨会)(2009国际二噁英大会)

会议地点: 北京

会议语种:英文

页码: 1-4

在线出版日期: 2009-08-24（万方平台首次上网日期，不代表论文的发表时间）