Published August 6, 2016 | Version v1
Preprint Open

Odor Threshold prediction by means of the Monte Carlo method

Authors/Creators

  • 1. IRCCS - Istituto di Ricerche Farmacologiche Mario Negri

Description

A large set of organic compounds (n=906) has been used as a basis to build up a model for the odor threshold (mg/m3).  The statistical characteristics of the best model are the following: n=523, r2=0.647, RMSE=1.18 (training set); n=191, r2=0.610, RMSE=1.03, (calibration set); and n=192, r2=0.686, RMSE=1.06 (validation set). A mechanistic interpretation of the model is  presented as the lists of  statistical promoters of the  increase and decrease in the odor threshold.

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Additional details

Funding

European Commission
PEPTICAPS - Design of polyPEPTIdes diblock copolymers as emulsifiers to produce safe, controlled and reliable novel stimuli-responsive nanoCAPSules for skin care applications 686141