Prediction of the fish acute toxicity from heterogeneous data coming from notification files.

被引：42

作者：

Faucon, JC ^{[1
]}

Bureau, R ^{[1
]}

Faisant, J ^{[1
]}

Briens, F ^{[1
]}

Rault, S ^{[1
]}

机构：

[1] Ctr Etud & Rech Med Normandie, F-14032 Caen, France

来源：

CHEMOSPHERE | 1999年 / 38卷 / 14期

关键词：

D O I：

10.1016/S0045-6535(98)00558-X

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

Four descriptors (Molecular weight, log(Pow), hardness and free energy of solvation) were selected to predict, on a training set of heterogeneous chemical compounds, the fish acute toxicity. The data were extracted from 523 notification files of new chemicals stored at the French Department of the Environment. The selection of the descriptors was carried out by using a statistical technique coupling OLS regression and genetic algorithm. The limits of validity for the final equation are discussed by comparing the actual and predicted activities on several compounds. (C) 1999 Elsevier Science Ltd. Ail rights reserved.

引用

页码：3261 / 3276

页数：16

共 18 条

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[Anonymous], 1979, NOMENCLATURE ORGANIC

[2]

Bureau R, 1997, SAR QSAR Environ Res, V6, P163, DOI 10.1080/10629369708033250

[3] AM1-SM2 AND PM3-SM3 PARAMETERIZED SCF SOLVATION MODELS FOR FREE-ENERGIES IN AQUEOUS-SOLUTION [J].