Safeprops: A Software for Fast and Reliable Estimation of Safety and Environmental Properties for Organic Compounds

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Abstract

We present a new software tool called SAFEPROPS which is able to estimate major safety-related and environmental properties for organic compounds. SAFEPROPS provides accurate, reliable and fast predictions using the Marrero-Gani group contribution (MG-GC) method. It is implemented using Python as the main programming language, while the necessary parameters together with their correlation matrix are obtained from a SQLite database which has been populated using off-line parameter and error estimation routines (Eq. 3-8).
Original languageEnglish
Publication date2016
Number of pages1
Publication statusPublished - 2016
Event2016 AIChE Annual Meeting - Hotel Nikko San Francisco, San Francisco, CA, United States
Duration: 13 Nov 201619 Nov 2016
http://www.aiche.org/conferences/aiche-annual-meeting/2016

Conference

Conference2016 AIChE Annual Meeting
LocationHotel Nikko San Francisco
CountryUnited States
CitySan Francisco, CA
Period13/11/201619/11/2016
Internet address

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