study on qstr of benzoic acid compounds with mci研究与mci qstr苯甲酸化合物.pdf

Int. J. Mol. Sci. 2010, 11, 1228-1235; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article Study on QSTR of Benzoic Acid Compounds with MCI Zuojing Li 1, Yezhi Sun 2, Xinli Yan 1 and Fanhao Meng 2,* 1 School of Foundation, Shenyang Pharmaceutical University, No. 103 Wenhua Road, Shenyang, Liaoning, 110016, China; E-Mail: zuojing100677@ (Z.L.); yanlier@ (X.Y.) 2 School of Pharmaceutical Science, China Medical University, No. 92 Bei-er Road, Shenyang, Liaoning, 110001, China; E-Mail: sunyezhi@ (Y.S.) * Author to whom correspondence should be addressed; E-Mail: fhmeng@; Tel.: +86-245329; Fax: +86-24 Received: 24 December 2009; in revised form: 1 March 2010 / Accepted: 16 March 2010 / Published: 24 March 2010 Abstract: Quantitative structure-toxicity relationship (QSTR) plays an important role in toxicity prediction. With the modified method, the quantum chemistry parameters of 57 benzoic acid compounds were calculated with modified molecular connectivity index (MCI) using Visual Basic Program Software, and the QSTR of benzoic acid compounds in mice via oral LD50 (acute toxicity) was studied. A model was built to more accurately predict the toxicity of benzoic acid compounds in mice via oral LD50 : 39 benzoic acid compounds were used as a training dataset f