Development and evaluation of predictive model for bovine serum albumin-water partition coefficients of neutral organic chemicals

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• 作者：Guangcai Ma ; Quan Yuan ; Haiying Yu ; ^yhy@zjnu.cn ; Hongjun Lin ; Jianrong Chen ; Huachang Hong
• 关键词：Bovine serum albumin &ndash ; water partition coefficients ; Quantitative structure &ndash ; property relationship ; QSAR ; PM6 ; Quantum chemical descriptors
• 刊名：Ecotoxicology and Environmental Safety
• 出版年：2017
• 出版时间：April 2017
• 年：2017
• 卷：138
• 期：Complete
• 页码：92-97
• 全文大小：416 K
• 卷排序：138

文摘

A predictive model for logKBSA/W of organic chemicals is developed. The developed model has good statistical robustness and predictive ability. The molecular properties that affect logKBSA/W values are analyzed. The application domain of QSAR model has been defined.