Application of ACD/LABS 12 program for determination of conditions for experimental membrane extraction of pesticides

• Main Authors: Đorđević J., Trtić-Petrović T., Kumrić K., Purenović M.
• Format: Article
• Language: English
• Published: Association of Chemical Engineers of Serbia 2010-01-01
• Series: Hemijska Industrija
• Subjects: ACD/LABS 12; pesticides; membrane extraction
• Online Access: http://www.doiserbia.nb.rs/img/doi/0367-598X/2010/0367-598X1000024D.pdf

This paper analyzes the conditions for membrane extraction of pesticides using ACD / LABS 12 program. The program contains a large database of more than 2000 compounds and their ionized species, for determining the pKa, further analysis includes 600 new compounds confirmed by Hammett’s equation, which gives more precise values for logD and solubility. The 16 pesticides of different classes (organophosphates, carbamates, carbamidas, neonicotinoids etc.) and polarities commonly used in Serbia were examined. The program is used to calculate logD, pKa and solubility at different pH values for the mixture of pesticides. Based on the calculated values, the conditions for the extraction of pesticides in water using two-phase liquid-liquid membrane extraction were optimized.