شماره ركورد كنفرانس :
3834
عنوان مقاله :
A STRUCTURAL STUDY ON THE SOLUBILITY OF PYRENE
پديدآورندگان :
Chaabi Mehrnoosh mehrnoosh.chaabi@yahoo.com Department of Chemistry, Shiraz Branch, Islamic Azad University, Shiraz, Iran; , Yousefinejad Saeed yousefinejad.s@gmail.com Laboratory for Chemical Hazards and Toxicology (LCHT), Department of Occupational Health Engineering, School of Health, Shiraz University of Medical Sciences, Shiraz, Iran;
كليدواژه :
Pyrene , QSPR model , Ostwald solubility , cross validation , external test set
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
Pyrene is well-known a poly aromatic hydrocarbon (PAH) compound with special applications as a fluorescence probe, an initial material in dye, plastic and petrochemical industries. Because of industrial applications of pyrene, the solubility of pyrene in different organic solvents is very important. A five parametric linear QSPR model contained structural descriptors of solvents was suggested to correlate Ostwald solubility coefficient of pyrene with structural properties of various organic solvents. The suggested QSPR model covered 85% of data variance and was validated using different statistical approaches such as cross validation and external test set. The model not only showed good internal prediction ability, but also was capable to predict the solubility of pyrene in external test solvents that were not utilized in model construction step.
