Abstracts of Papers

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

by Philip H. Howard and William M. Meylan

Proceedings of the 7th International Workshop on QSARs in Environmental Sciences in Elsinore, Denmark, June 24-28, 1996, available from SETAC.

Methods for estimating physical/chemical/fate properties are reviewed, with special emphasis on methods that have been developed and validated on large numbers of structurally diverse 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 been trained on reasonably large numbers of structurally diverse chemicals and have been validated on a separate database of chemicals are the only ones that are recommended for use on new chemicals that are being considered for commercial development. Availability of computer software as a computational aid is also an important criteria in selecting an estimation method. It is concluded that for most environmental fate properties, the practice of having to decide which chemical class estimation method is the most similar to the chemical being estimated is no longer necessary.

P.H. Howard and W.M. Meylan. Prediction of Physical Properties, Transport, and Degradation for Environmental Fate and Exposure Assessments. pp 185-205. In: Quantitative Structure-Activity Relationships in Environmental Sciences - VII. Ed. F. Chen and G. Schuurmann. SETAC Press, Pensacola, FL 1997.