Quantitative aquatic toxicity prediction: using group contribution and classification methods on polar and non-polar narcotics

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• 作者：Mose´ ; Casalegno and Guido Sello
• 关键词：Aquatic toxicity ; Group contribution method ; Classification method ; Polar and non-polar narcotics ; Quantitative structure activity relationship
• 刊名：Journal of Molecular Structure ; THEOCHEM
• 出版年：2005
• 期刊代码：63_01661280
• 类别：ch
• 出版时间：2005
• 卷：727
• 期：1-3
• 页码：71-80
• 文件大小：122 K

摘要

A model based on a Group Contribution Method (GCM) approach developed to correlate aquatic toxicity to fathead minnow (Pimephales promelas) has been applied to an external set containing 190 organic chemicals. This set was also previously partitioned into polar and non-polar toxicants using a different classification model. The application of the GCM approach to develop specific models both of the entire set and of its partitions permits to discuss the importance of the subclassification in order to improve the result.