天津科技大学学报2016，Vol.31Issue(4)：35-39,5.DOI:10.13364/j.issn.1672-6510.20150184
有机物在水中溶解度范数指数法定量构效关系
A Quantitative Structure-property Relationship Model for Aqueous Solubility of Organic Compounds Based on Norm Indexes
摘要
Abstract
The aqueous solubility of organic compounds plays a significant role in chemical development,drug design and environmental protection evaluation.In this research,norm index descriptors were obtained and then utilized to develop a model for predicting the aqueous solubility of 320 organic compounds including organic chloride,alkyl and aromatic, etc.The model was validated by leave-one-out validation and Y-randomization test with satisfactory results(R2 of 0.910,7,Q2 of 0.888,4),which further demonstrated that this model was accurate,reliable and stable.Besides,the applicability domain of the model was validated by using the leverage approach and the results suggested a potential for a large scale utilization of this model.Statistical values and validation tests demonstrate that our norm indexes-based model can successfully predict the aqueous solubility of organic compounds.关键词
有机物溶解度/范数指数/定量构效关系/留一交叉验证/应用域Key words
aqueous solubility of organic compounds/norm indexes/quantitative structure-property relationship/leave-one-out cross-validation/applicability domain分类
化学化工引用本文复制引用
崔雪,贾青竹,李磊,王强..有机物在水中溶解度范数指数法定量构效关系[J].天津科技大学学报,2016,31(4):35-39,5.基金项目
国家自然科学基金资助项目(21306137) （21306137）
