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ERL-D黑头呆鱼急性毒性数据库的定量构效关系建模

QSAR modelling of the ERL-D fathead minnow acute toxicity database.

作者信息

Nendza M, Russom C L

机构信息

Fraunhofer-Institut für Umweltchemie und Okotoxikologie, Schmallenberg, Germany.

出版信息

Xenobiotica. 1991 Feb;21(2):147-70. doi: 10.3109/00498259109039458.

DOI:10.3109/00498259109039458
PMID:2058173
Abstract
  1. Regression analysis has been applied to examine the structure-activity relationships regarding the acute fish toxicity (96 h LC50 fathead minnow) of organic chemicals. The log P dependent baseline toxicity model has been confirmed for a data set composed of 618 compounds from 24 chemical classes associated with a putative common mode of action. 2. Covariance analysis of the discrete by class regression functions resulted in the combination of chemicals to subsets associated with their mode of action. Separate models were derived for nonpolar (Class I) and polar (Class II and III) compounds. Chemicals which are more toxic than estimated from the baseline model are identified.
摘要
  1. 已应用回归分析来研究有机化学品的急性鱼类毒性(96小时半数致死浓度,黑头呆鱼)的构效关系。对于由来自24个化学类别、具有假定共同作用模式的618种化合物组成的数据集,对数P依赖性基线毒性模型已得到证实。2. 对按类别离散的回归函数进行协方差分析,结果是将化学品组合成与其作用模式相关的子集。分别为非极性(I类)和极性(II类和III类)化合物推导了模型。识别出比基线模型估计毒性更大的化学品。

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