Study on quantitative structure-toxicity relationships of benzene derivatives acting by narcosis

被引:20
作者
Khadikar, PV
Mather, KC
Singh, S
Phadnis, A
Shrivastava, A
Mandaloi, M
机构
[1] Laxmi Fumigat & Pest Control Pvt Ltd, Div Res, Indore 452007, India
[2] APS Univ, Dept Chem, Rewa 486003, India
[3] RS Coll, Dept Chem, Indore 452001, India
[4] Holkar Model & Autonomous Coll, Dept Chem, Indore 452001, India
关键词
D O I
10.1016/S0968-0896(02)00055-X
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Hydrophobicity (logP) as well as quantiative structure-toxicity relationships (QSTRs) of some benzene derivatives acting by narcosis have been established based on narcotic mechanisms of action and toxicity data to the fathead minnow, Daphnia magna and Vibrio fischeri using information-theoretic topological index (Id). Excellent results are obtained in multiparametric regression upon introduction of dummy parameters (indicator variables). Consistent increase in R-A(2) values indicated that inspite of collinarity between Id and one of the indicator variables (I3-6) the proposed models are statistically significant. (C) 2002 Published by Elsevier Science Ltd.
引用
收藏
页码:1761 / 1766
页数:6
相关论文
共 16 条
[1]   USING REAL NUMBERS AS VERTEX INVARIANTS FOR 3RD-GENERATION TOPOLOGICAL INDEXES [J].
BALABAN, AT .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1992, 32 (01) :23-28
[2]   USE OF GRAPH-THEORETIC PARAMETERS IN RISK ASSESSMENT OF CHEMICALS [J].
BASAK, SC ;
BERTELSEN, S ;
GRUNWALD, GD .
TOXICOLOGY LETTERS, 1995, 79 (1-3) :239-250
[3]   Use of statistical and neural net approaches in predicting toxicity of chemicals [J].
Basak, SC ;
Grunwald, GD ;
Gute, BD ;
Balasubramanian, K ;
Opitz, D .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2000, 40 (04) :885-890
[4]  
BONDEV D, 1983, INFORMATION THEORETI
[5]  
CHATERJEE S, 2000, REGRESSION ANAL EXAM
[6]  
Devillers J., 1999, Topological Indices and Related Descriptors in QSAR and QSPR
[7]  
Gute B D, 1997, SAR QSAR Environ Res, V7, P117, DOI 10.1080/10629369708039127
[8]  
Hansch C., 1979, SUBSTITUTED CONSTANT
[9]   Multivariate regression outperforms several robust architectures of neural networks in QSAR modeling [J].
Lucic, B ;
Trinajstic, N .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1999, 39 (01) :121-132
[10]   A new efficient approach for variable selection based on multiregression: Prediction of gas chromatographic retention times and response factors [J].
Lucic, B ;
Trinajstic, N ;
Sild, S ;
Karelson, M ;
Katritzky, AR .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1999, 39 (03) :610-621