Computer-aided Design Of Surfactant

Surfactants are compounds that can lower the surface tension of a liquid, theinterfacial tension between two liquids, or that between a liquid and a solid. Theycan be used as detergents, wetting agents, emulsifiers, foaming agents, anddispersants. In order to make good use of various information of surfactants, it isnecessary to establish an information management system. HLB value is animportant property parameter in the surfactant application, QSAR (QuantitativeStructure-Activity Relationships) can be used to investigating quantitativestructure-activity relationships, so we use the3D-QSAR to predict the HLB value ofsurfactants.Firstly, we choose three series of polyoxyethylene non-ionic to study3D-QSARby CoMFA and CoMSIA. Thus, we obtained structural characteristics of thesecompounds, and created3D-QSAR models for each series. In addition, the modelsare validated by the external test set. The parameters of CoMFA and CoMSIA modelsare:1) First series: Rcv2=0.705, R2=0.805, SE=0.052, n=1, F=94.889; Rcv2=0.685,R2=0.990, SE=0.051, n=1, F=100.142;2) Second series: Rcv2=0.915, R2=0.982,SE=0.022, n=4, F=177.234; Rcv2=0.873, R2=0.990, SE=0.018, n=5, F=189.456.3) Thirdseries: Rcv2=0.730, R2=0.985, SE=0.015, n=6, F=205.091; Rcv2=0.671, R2=0.983,SE=0.016, n=6, F=178.028. Then, these models were tested by the external test set.The test results are: for those structure similar to the first series,the pHLB of theindustrial surfactant value predicted by the first series of CoMFA and CoMSIA model,the accuracy rate of CoMFA model is75%, the accuracy rate of CoMSIA model isCoMSIA87.5%; for those similar to the third series, the accuracy rate of CoMFAmodel is80%, the accuracy rate of CoMSIA model is CoMSIA80%. The analysisproved that the3D-QSAR model established are only applied to the same series ofcompounds, prediction accuracy rate of conformational search conformation modelis higher than the original conformation of the compounds for the same series.Secondly, we collected data from domestic and international journals, literature,patents, books, the Internet and other means of systematic collection. The data resources collected include the chemical name, the trade name, the structure, theperformance characteristics, the application formulation and synthesis process. Weestablished surfactant information database, including more than10000pieces ofsurfactant information (including emulsifier, dispersant, wetting agent, penetratingagent, leveling agent, smooth agent). Also we developed surfactant informationmanagement system (called SIMS system) using C#, and we established the HLBvalue and the CMC value prediction module.