文献类型：期刊文献

英文题名：QSAR analysis of soil sorption coefficients for polar organic chemicals: Substituted anilines and phenols

作者：Liu, Gousheng[1]; Yu, Jianguo[2]

机构：[1]Jiangxi Sci & Technol Normal Univ, Dept Appl Chem, Nanchang 330013, Peoples R China;[2]E China Univ Sci & Technol, Lab Resource Utilizat Engn, Shanghai 200237, Peoples R China

年份：2005

卷号：39

期号：10

起止页码：2048

外文期刊名：WATER RESEARCH

收录：;EI(收录号：2005259168728);WOS:【SCI-EXPANDED(收录号:WOS:000230241200013)】；

语种：英文

外文关键词：artificial neural networks (ANNs); substituted anilines and phenols; soil sorption coefficients; QSAR model; polar organic chemicals

摘要：Based on descriptors of n-octanol/water partition coefficients (log K-ow), molecular connectivity indices, and quantum chemical parameters, several QSAR models were built to estimate the soil sorption coefficients (log K-oc) of substituted anilines and phenols. Results showed that descriptor log K-ow plus molecular quantum chemical parameters gave poor regression models. Further study was performed to improve the QSAR model by using artificial neural networks (ANNs). It showed that ANN model with suitable network architecture could make a better agreement between predicted and measured values of the soil sorption coefficients. The quality of the QSAR models confirmed the suitability of ANN to predict the soil sorption coefficients for polar organic chemicals of substituted anilines and phenols. (c) 2005 Elsevier Ltd. All rights reserved.