Computer modeling of the rate of glycine conjugation of some benzoic acid derivatives: a QSAR study

The rate of the glycine conjugation of 10 para- and 8 meta-monosubstituted, and 5 disubstituted benzoic acids in rat liver and kidney mitochondria was modeled with the aid of computer-assisted methods. A total of 75 numerical descriptors was chosen and calculated for each compound and multiple linea r regression analysis was used to generate the equations that relate the st ructural features to the biological activities. The best model for the pred iction of the log M-liv, contains five descriptors and its statistics are n =23, r=0.979, SE=0.14 and F=79 Also, five descriptors appeared in the model of the log M-kid and its statistics are n=23, r=0.982, SE=0.15 and F=72. A mong different descriptors appearing in both models the partial charges of the most negative atom (PCHNEG) showed the largest mean effect on the glyci ne conjugation.