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QSAR Study of Nitrobenzene Compounds Toxicity to the Tetrahymena Pyriformis(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2009年04期
Page:
68-71
Research Field:
化学
Publishing date:

Info

Title:
QSAR Study of Nitrobenzene Compounds Toxicity to the Tetrahymena Pyriformis
Author(s):
Du Hao1; Yang Jing1; Wang Meng2; Cui Shihai1
1.School of Chemistry and Environmental Science,Nanjing Normal University,Nanjing 210097,China
Keywords:
n itrobenzene com pounds;  electrotopo log ica l sta te index;  QSAR
PACS:
R114
DOI:
-
Abstract:
The e lectrotopo log ical state index ( ETSI) w as emp loyed to charac terize the structures o f 42 nitrobenzene compounds. 41 ETSI ind ices o f the compounds we re calcu lated. The m ethod for va riab le se lection and m ode ling based on prediction was used to se lect an optim al comb ination of the var iables from 41 ETS I descr iptors. QSAR m ode l was constructed be tw een the nega tive logar ithm ic va lue o f the half inh ib itory concentration of the n itrobenzene compounds to Te-t rahym ena Py riform is and m o lecular structures o f n itrobenzene compounds. The resu lts indicated that themode l presented good estim ated ab ility and stab ility. The predictive pow er for ex ternal com pounds w as va lidated by QSAR mode l constructed by the tra in ing se t

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Last Update: 2013-04-23