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Predicting Chemical Toxicity and Fate - Section 2

Nguồn dữ liệu sinh học, hay số phận, dữ liệu cung cấp cơ sở cho sự phát triển của các mối quan hệ structureactivity định lượng (QSARs) được mô tả trong cuốn sách này. Điều này giới thiệu về các nguồn dữ liệu không có nghĩa là phải toàn diện, nhưng để cung cấp thông tin về một số nguồn dữ liệu dễ dàng tiếp cận hơn và hữu ích, | Section 2 Methodology 2004 by CRC Press LLC Chapter 2 Toxicity Data Sources Klaus L.E. Kaiser contents I. Data Sources A. Books B. Internet Sources 1. Free sources 2. Commercial Sources C. New Data II. Current Efforts III. Data Search Parameters IV. Data Format A. Typical Data Format B. QSAR Data Format V. Data Quality and Compatibility A. Data Quality B. Data Compatibility C. Erroneous Data 1. Data Errors in Databases 2. Data Errors in Primary Literatur D. How to Spot Errors VI. Outliers VII. Chemical Structure Notations A. Wiswesser Line Notation B. SMILES Notation 1. Rule 1 2. Rule 2 3. Rule 3 4. Rule 4 References 2004 by CRC Press LLC I. DATA SOURCES Biological or fate data provide the basis to the development of the quantitative structureactivity relationships QSARs described in this book. This introduction to data sources is not meant to be comprehensive but to provide information on some of the more easily accessible and useful data sources particularly in the environmental field. This includes the toxic effects of chemicals on aquatic and terrestrial organisms. A. Books There is a variety of books and monographs that provide listings of data of environmental relevance. For example several handbooks should be mentioned such as the Handbook on Physical Properties of Organic Chemicals Howard and Meylan 1997 which lists both experimental and estimated physicochemical properties for over 10 000 substances. The CRC Handbook of Chemistry and Physics known universally as the Rubber Handbook has a large section on organic chemicals with basic physicochemical information Lide 2001 . Other handbooks with toxicological information include the Handbooks of Ecotoxicological Data Devillers and Exbrayat 1992 Kaiser and Devillers 1994 . In the drug field the Merck Index Budavari et al. 1996 has been a standard compendium for researchers for decades. It continues to be available in hardcover but has recently also become available on the web to subscribers of the Dialog and .