硅烷偶联剂折光率的全息定量构效关系研究  

Hologram Quantitative Structure-Activity Relationship of Refractive Index of Silane Coupling Agent

作　　者：吕璐瑶 胡祖彪 王清臣 魏艳 闫春华 焦龙[1] LV Lu-yao;HU Zu-biao;WANG Qing-chen;WEI Yan;YAN Chun-hua;JIAO Long(College of Chemistry and Chemical Engineering,Xi'an Shiyou University,Xi'an,Shaanxi,710065,China;CNPC Chuanqing Drilling Engineering Company Limited Changqing General Drilling Company,Xi'an,Shaanxi,710016,China)

机构地区：[1]西安石油大学化学化工学院,陕西西安710065 [2]中国石油川庆钻探工程有限公司长庆钻井总公司,陕西西安710016

出　　处：《浙江化工》2023年第3期47-54,共8页Zhejiang Chemical Industry

基　　金：国家自然科学基金项目(21775118);陕西高校青年创新团队建设项目(2019.21);陕西高校青年杰出人才支持计划;陕西省教育厅青年创新团队建设科研计划项目(21JP097);西安石油大学青年科研创新团队建设计划(2019QNKYCXTD17);全国大学生创新创业培训计划项目(S202010705040);西安石油大学研究生创新与实践能力培养项目(YCS21211034)。

摘　　要：建立了85个硅烷偶联剂折光率的全息定量构效关系(HQSAR)模型。当设置参数fragment distinction为“A、B、C、H、DA”、fragment size为“4~7”、holograms length为“151”时可建立最优HQSAR模型。采用外部测试集验证和留一交叉验证两种方法评估了模型的预测能力和稳健性。外部测试集验证的RMSRE、RMSEP、Q2F3、CCC分别为0.916、0.013、0.924、0.936,留一交叉验证的RMSRE、RMSECV、q2cv和R2分别为1.364、0.020、0.659和0.829。验证结果表明建立的HQSAR模型稳健可靠,可用于预测硅烷偶联剂的折光率。此外,通过所得HQSAR模型的分子贡献图可知,硅烷偶联剂中苯基和氧原子上长链烷基的存在会提高折光率。The hologram quantitative structure-activity relationship(HQSAR)model of refractive index of 85 silane coupling agents was established.When setting fragment distinction,fragment size and holograms length to"A,B,C,H,DA","4~7"and"151"respectively,the optimal HQSAR model was established.The predictive performance and robustness of the established model were evaluated by external test set validaton and leave-one-out cross-validation.RMSRE,RMSEP,Q2F3 and CCC of external test set validation were 0.916,0.013,0.924,and 0.936,respectively.RMSRE,RMSECV,q2cv and R2 of leave-one-out cross-validation were 1.364,0.020,0.659,and 0.829,respectively.The validation result demonstrates that the HQSAR model is robust and reliable,and can be used to predict the refractive index of silane coupling agent.In addition,the molecular contribution maps of HQSAR model shows that the presence of phenyl group and long-chain alkyl groups on oxygen atoms in silane coupling agent can improve the refractive index.

关 键 词：硅烷偶联剂 全息定量构效关系 折光率 分子贡献图 

分 类 号：TQ423[化学工程]