QSAR modelling of the ERL-D fathead minnow acute toxicity database.
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.
Nendza
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Fraunhofer-Institut für Umweltchemie und Okotoxikologie, Schmallenberg, Germany.
Russom
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D000818:Animals; D055598:Chemical Phenomena; D002621:Chemistry; D003530:Cyprinidae; D016208:Databases, Factual; D004785:Environmental Pollutants / Q000633:toxicity*; D008055:Lipids; D012044:Regression Analysis; D012984:Software; D013329:Structure-Activity Relationship
D004785:Environmental Pollutants; D008055:Lipids