Prediction of Physical Properties,Transport, and Degradation for Environmental Fate and Exposure Assessments

摘要

Methods for estimating physical/chemical/fate properties are reviewed, with specialemphasis on methods that have been developed and validated on large numbers of structurallydiverse chemicals. For each method, statistics for the training and validation sets are presented,when available, and the methodology of the approach used is identified. Methods that have beentrained on reasonably large numbers of structurally diverse chemicals and have been validatedon a separate database of chemicals are the only ones that are recommended for use on newchemicals that are being considered for commercial development. Availability of computer soft-ware as a computational aid is also an important criterion in selecting an estimation method. Itis concluded that for most environmental fate properties, the practice of having to decide whichchemical class estimation method is the most similar to the chemical being estimated is nolonger necessary.