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Finding and estimating chemical property data for environmental assessment

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Abstract

The ability to predict the behavior of a chemical substance in a biological or environmental system largely depends on knowledge of the physicochemical properties and reactivity of that substance. We focus here on properties, with the objective of providing practical guidance for finding measured values and using estimation methods when necessary. Because currently available computer software often makes it more convenient to estimate than to retrieve measured values, we try to discourage irrational exuberance for these tools by including comprehensive lists of Internet and hard-copy data resources. Guidance for assessors is presented in the form of a process to obtain data that includes establishment of chemical identity, identification of data sources, assessment of accuracy and reliability, substructure searching for analogs when experimental data are unavailable, and estimation from chemical structure. Regarding property estimation, we cover estimation from close structural analogs in addition to broadly applicable methods requiring only the chemical structure. For the latter, we list and briefly discuss the most widely used methods. Concluding thoughts are offered concerning appropriate directions for future work on estimation methods, again with an emphasis on practical applications.

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