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ARC Arnot Research & Consulting Inc. and all associated collaborators do not guarantee, warrant, or make any representations, either expressed or implied, regarding the use, or the results of the use of the materials provided with regards to reliability, accuracy, correctness, or otherwise. There are no warranty rights granted to users of the models or databases provided. Users assume the entire risk as to the results and performance of the models and databases. ARC Arnot Research & Consulting Inc. and all associated collaborators are not liable under any circumstances, for any damages whatsoever, arising out of the use, or the inability to use, the models and databases provided, even if advised of the possibility of such damages.
Fish biotransformation rate constant (or half-life) QSARs
The fish biotransformation rate constant (kM) database - July 2008 has so far been used to develop two QSARs that can be used to predict screening-level kM estimates from chemical structure (i.e., SMILES notation). The predictions can be used for screening level bioaccumulation hazard assessments, exposure and risk assessments, comparisons with other in vivo and in vitro estimates, and as a contribution to testing strategies that reduce animal usage.The IFS Fish HLQSAR Ver1.0 model is also available for download at Frank Wania’s web page
The first “kM-QSAR” is included in the BCFBAF module of the U. S. EPA’s EPI Suite™ software package and details about this QSAR are provided in the following publication:
- Arnot JA, Meylan W, Tunkel J, Howard PH, Mackay D, Bonnell M, Boethling RS. 2009. A quantitative structure-activity relationship for predicting metabolic biotransformation rates for organic chemicals in fish. Environ Toxicol Chem 28(6): 1168-1177.
Versions for Download:
Download Here - U. S. EPA’s EPI Suite™
The second “kM-QSAR” has recently been developed using the Iterative Fragment Selection QSAR method developed by Trevor Brown.
Details about this QSAR are provided in the following publication:
- Brown TN, Arnot JA, Wania F. 2012. Iterative fragment selection: A group contribution approach to predicting fish
biotransformation half-lives. In press Environ Sci Technol DOI: 10.1021/es301182a
Download - IFS_Fish_HLQSAR