title: Approach on quantitative structure-activity relationship for design of a pH neutral carrier containing tertiary amino group.
abstract: The quantitative structure-activity relationship (QSAR) for neutral carriers used to prepare hydrogen ion sensors has been studied. A series of synthesized carrier compounds were taken as the training set. Five molecular structure parameters of the compounds were calculated by using CNDO/2 algorithm and used as feature variables in constructing QSAR model. The lower and upper limits of the linear pH response range were taken as the activity measure. The corresponding model equations were derived from the stepwise regression procedure. With the established QSAR model, a new pH carrier, (4-hydroxybenzyl) didodecylamine (XIII) was proposed and synthesized. The PVC membrane pH electrode based on carrier XIII with a wide pH linear response range of 2.0-12.5 was prepared. Having a theoretical Nernstian response slope of 57.2+/-0.3 mV/pH (n=5 at 25 degrees C) without a super-Nernstian phenomenon, the sensor had low resistance, short response time, high selectivity and good reproducibility. Moreover, the sensor was successfully applied to detecting the pH value of serum samples.
authors: Department of Chemistry and Environmental Engineering, Changsha University of Science and Technology, Changsha 410076, China. zhongcao04@yahoo.com.cn <zhongcao04@yahoo.com.cn>
authors: Zhong
authors: Z
authors: Cao
authors: Fu-Chun
authors: FC
authors: Gong
authors: He-Ping
authors: HP
authors: Li
authors: Zhong-Liang
authors: ZL
authors: Xiao
authors: Shu
authors: S
authors: Long
authors: Ling
authors: L
authors: Zhang
authors: San-Jun
authors: SJ
authors: Peng
mesh_terms: D000577:Amides / Q000032:analysis / Q000737:chemistry; D015374:Biosensing Techniques / Q000379:methods*; D004337:Drug Carriers / Q000032:analysis / Q000138:chemical synthesis*; D004566:Electrodes; D006863:Hydrogen-Ion Concentration; D011143:Polyvinyl Chloride / Q000032:analysis / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000577:Amides; D004337:Drug Carriers; D011143:Polyvinyl Chloride