Predicting chemical toxicity and fate by Mark T.D. Cronin

By Mark T.D. Cronin

Twenty contributions clarify the appliance of the computational tools of quantitative structure-activity relationships (QSARs) to threat administration of environmental toxicity. offered by means of Cronin (Liverpool John Moores U., united kingdom) and Livingstone (U. of Portsmouth, UK), first describe simple method sooner than providing a number QSARs for either human overall healthiness endpoints, and environmental toxicity and destiny. 3 ultimate chapters current examples of functions comparable to an method of toxicity overview in keeping with the built-in use of non- animal exams and QSARs utilized by governmental regulatory firms. Annotation c 2004 booklet information, Inc., Portland, OR

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All of these will aid in increased clarity, avoidance of typographical errors, and increased understanding. 2 shows the resulting plot against hydrophobicity. V. DATA QUALITY AND COMPATIBILITY A. Data Quality Data quality is an issue of great concern to many people in every area of chemistry and toxicology. It involves precision (repeatability) and accuracy (correct value) of test results. 1 Plot of 96-h LC50 values for Fathead minnow (Pimephales promelas) in log (mmol/L) vs. the octanol/water partition coefficient (log Kow) of 710 compounds.

Environ. , 123, 1–164, 1992. , 14, 245–280, 2000. R. , The Pesticide Manual, The British Crop Protection Council, Unwin Brothers Ltd, Surrey, UK, 1991. D. Cronin and David J. Livingstone CONTENTS I. Introduction A. Input of Chemical Structures II. Octanol-Water Partition Coefficient A. Measurement of the Octanol-Water Partition Coefficient B. Calculation of the Logarithm of the Octanol-Water Partition Coefficient C. Recommendations for the Use and Calculation of Log Kow III. Water Solubility A. Calculation of Water Solubility B.

Com). Russia’s ChemStar Ltd. ru). The list of compounds is downloadable in structure data file (SDF) format and is being updated regularly. com, provides limited access to several databases to registrants free of charge, including basic information in chemical directories, such as the Chapman & Hall CRC Combined Chemical Dictionary. No toxicological information is available and access is relatively slow. Retrieval of actual data is subject to purchase. ChemFinder is a freely available commercial database with an estimated 100,000+ chemicals.

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