M Somppi | PubMed Health

PubMed2001

Predicting plasticization efficiency from three-dimensional molecular structure of a polymer plasticizer.

PURPOSE: In polymeric coatings, plasticizers are used to improve the film-forming characteristic of the polymers. In this study, a computerized method (VolSurf with GRID) was used as a novel tool for the prediction plasticization efficiency (beta) of test compounds, and for determining the critical molecular properties needed for polymer plasticization. METHODS: The film-former, starch acetate DS 2.8 (SA), was plasticized with each of 24 tested compounds. A decrease in glass transition temperature of the plasticized free films (determined by differential scanning calorimeter (DSC)) was used as an indicator for beta. Partial least squares discriminant analysis was used to correlate the experimental data with the theoretical molecular properties of the plasticizers. RESULTS: A good correlation (r2 = 0.77, q2 = 0.58) between the molecular modeling results and the experimental data demonstrated that beta can be predicted from the three-dimensional molecular structure of a compound. Favorable structural properties identified for the potent SA plasticizer were strong hydrogen bonding capacity and a definitive hydrophobic region on the molecule. CONCLUSIONS: The VolSurf method is a valuable tool for predicting the plasticization efficiency of a compound. The correlation between experimental and calculated glass transition temperature values verifies that physicochemical properties are primary factors influencing plasticization efficiency of a compound.

Models, Chemical↗

PubMed2000

Effects of orthognathic surgery on temporomandibular joint dysfunction. A controlled prospective 4-year follow-up study.

A prospective follow-up study was performed to examine the influence of contemporary orthognathic treatment on signs and symptoms of TMJ dysfunction. Sixty consecutive patients were examined once preoperatively and twice postoperatively, and Helkimo's Anamnestic and Dysfunction Indices (Ai and Di) were determined. The prevalence of headache was also assessed. The average follow-up was 4 years from the initial examination. A group of 20 patients with a similar type and grade of dentofacial deformity, who did not wish to have surgery or other occlusal therapy, served as a control group. The majority (73.3%) of the patients had signs and symptoms of TMJ dysfunction (TMD) in the initial phase. At final examination the prevalence of TMD had been reduced to 60% (P=0.013). There was a dramatic improvement in headache: initially 38 (63%) patients reported that they suffered from headache, but at the final visit only 15 (25%) did so. It is concluded that functional status can be significantly improved and pain levels reduced with orthognathic treatment. The risk for new TMD is extremely low. No association, however, could be shown between TMD and the specific type or magnitude of dentofacial deformity.

Adolescent↗