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fumic
Experimental values of fumic for new compounds are either provided by the user or may be predicted using the Prediction Toolbox within the Simcyp Simulator from physicochemical properties (acid-base-neutral class; ionisation state; log logPo:w). Some of the features of the Simcyp Prediction Toolbox are also available online here.
The Simcyp fumic prediction models were parameterised using a large, diverse dataset of anonymised compounds (Turner et al., 2006), provided by Simcyp Consortium Members following a Focus Group Meeting.
The Simcyp model is a considerable improvement on the most widely used model of Austin et al. (2002), which consistently underpredicts the fumic of basic and neutral compounds. The Hallifax-Houston model (Hallifax & Houston (2006) performs almost as well as the Simcyp model for bases and neutral compounds, but poorly for acids.
