Relationships Between Descriptors for Hydrophobicity and Soft Electrophilicity in Predicting Toxicity
作者:
O.G. Mekenyan,
G.D. Veith,
期刊:
SAR and QSAR in Environmental Research
(Taylor Available online 1993)
卷期:
Volume 1,
issue 4
页码: 335-344
ISSN:1062-936X
年代: 1993
DOI:10.1080/10629369308029895
出版商: Taylor & Francis Group
关键词: aquatic toxicity;descriptors;logP;reactivity;electrophiles
数据来源: Taylor
摘要:
The toxicity of chemicals is orthogonal with individual molecular descriptors used to quantify hydrophobicity and soft electrophilicity when considering large data sets. Estimating the toxicity of reactive chemicals requires descriptors of both passive transport and the stereoelectronic interaction, which are largely independent processes. QSARs using either logPor an electronic parameter alone are only significant for sets of chemicals that represent special, albeit some important, cases in QSAR.
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