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Unformatted text preview: , Pamantasan ng Lungsod ng Maynila, Manila, Philippines Department of Chemistry, De La Salle University, 2401 Taft Ave., Malate1004, Manila, Philippines 3 Crop and Environmental Sciences Division, International Rice Research Institute, Los Baños 4031, Laguna, Philippines E-mail: email@example.com 1 Nitrobenzene derivatives are harmful chemicals that cause skin sensitization, germ cell degeneration, inhibition of liver enzymes, and cancer. This study aimed to generate QSAR (quantitative structure activity relationship) models for prediction of to xicity of nitrobenzene derivatives using multiple -linear regression (MLR) and artificial neural network (ANN) procedures. The aquatic toxicity of nitrobenzene derivatives to the ciliate Tetrahymena pyriformis, obtained from the literature, was used as data set. The data set was grouped into training set (N=80) and validation set (N=9). The relationships between toxicity (LN 1/ICG50) and seven significant topological descriptors were established by MLR and ANN. The predictive ability of the models were evalu ated by applying the following five statistical parameters to the validating set: predicted residual sum of squares (PRESS), root mean square error of prediction 2 2 (RMSEP), standard error of prediction (SEP), correlation coefficient (R ), predictive performance (Q ). 2 2 Results showed that ANN model (Q = 0.7705, N =9) was more accurate than the MLR model (Q = 0.6368, N = 9) for predicting the toxicity of the new set of nitrobenzene derivatives. 112 3rd ICYC 2010 Universiti Sains Malaysia ENV-P21 23rd-25th June 2010 ZINC AVAILABILITY IN SOIL AND ZINC CONCENTRATION IN THE RICE GRAIN Dennis S. J. Tuyogon, Wency Larazo and Sarah E.J. Beebout Crop and Environmental Sciences Division, International Ri ce Research Institute, Philippines E-mail: firstname.lastname@example.org Zinc is one of the essential trace elements for plant growth an d human nutrition. Zinc deficiency in flooded soil is common especially in soils of low organic matter with neutral to high pH. Aerobic soil condition is one of the key factors th...
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This note was uploaded on 02/17/2011 for the course CHEMISTRY 101 taught by Professor Csr during the Spring '11 term at University of Louisville.
- Spring '11