Application of molecular topology in the prediction of vapor pressure and mosquito repellent activity of a group of compounds derived from N, N-diethyl-m-toluamide

作者：Garcia Domenech Ramon^*; Bernues Alberto; de los Santos Berrido Eunice; Diaz Darliny; Galvez Jorge

来源：Afinidad, 2009, 66(544): 439-444.

• Molecular topology
• Mosquito repellents
• Multilinear regression analysis
• Quantitative structure-activity relationships, QSAR
• protection time
• vapour pressure

By using multilinear regression analysis, a topological-mathematical model has been built to predict the vapour pressure, Pv, and mosquito repellent activity (protection time, TP), for a group of N,N-diethyl-m-toluamide derivates. The structural depiction was performed by using topological indices and two models with four variables for the prediction of Pv (r(2)=0.9515) and TP (r(2)=0.8755) were selected. The models were validated by a cross-validation internal test. The results confirm the model capability to predict the analysed properties (with prediction coefficients of Q(2)=0.9218 and Q(2)=0.8184 for Pv and TP, respectively).

• 出版日期2009-12