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Using Toxicological Evidence from QSAR Models in Practice
Benfenati, E., S. Pardoe, AND T. Martin. Using Toxicological Evidence from QSAR Models in Practice. ALTEX. Society ALTEX Edition, Kuesnacht, Switzerland, , 01-40, (2013).
The purpose of this paper was to relate feedback obtained from experts regarding the reliability of toxicity predictions obtained from different software packages (including T.E.S.T.).
The new generation of QSAR models provides supporting documentation in addition to the predicted toxicological value. Such information enables the toxicologist to explore the properties of chemical substances and to review and increase the reliability of toxicity predictions. This article focuses on the use of this information in practice. As a case study, we explore the supporting evidence provided by the EPISuite, T.E.S.T and VEGA platforms when evaluating the bio-concentration factor (BCF) of three example compounds. We first illustrate the analytical use of this information to judge the reliability of the BCF predictions. We then report the judgements of 28 toxicologists across sectors who similarly reviewed the reliability and offered comments on the process. The intention is to stimulate discussion on the acceptable use of predictions from QSAR models in practice, and to promote good scientific practice in the use of QSAR models to reduce or replace in vivo testing.
Record Details:Record Type: DOCUMENT (JOURNAL/PEER REVIEWED JOURNAL)
Organization:U.S. ENVIRONMENTAL PROTECTION AGENCY
OFFICE OF RESEARCH AND DEVELOPMENT
NATIONAL RISK MANAGEMENT RESEARCH LABORATORY
SUSTAINABLE TECHNOLOGY DIVISION
CLEAN PROCESSES BRANCH