Study on quantitative structure-biodegradability relationships of amine collectors by GFA-ANN method

Abstract

In this study, the biodegradability of 17 amine collectors, categorized by fatty amine, quaternary ammonium compounds and oxygen-containing amine collectors, are tested with the Closed Bottle Test for 90 days, and the results indicate most amine collectors are not readily biodegradable. The oxygen-containing amine collectors have the best biodegradability due to the introduced oxygen-containing functional groups, subsequently fatty amine collectors with branched chains, while the tested quaternary ammonium compounds all have poor biodegradation ability. Besides, we search for and calculate 35 molecular descriptors to develop the quantitative structure biodegradability relationship (QSBR) of amine collectors. With the Genetic Function Approximation (GFA) algorithm, two sets of important molecular descriptors related to biodegradability (q) of amine collectors are selected from 35 molecular descriptors. Based on internal and external validations, the robust and reliable non-linear QSBR model with the squared correlation coefficient above 0.99 is determined via Artificial Neural Network (ANN) method, where the descriptors are respectively CL, N, E_LUMO, δv2, indicating the biodegradable ability of amine collectors is correlated with the alkyl chain lengths (CL), the number of nitrogen atom-containing compounds (N), energy of the lowest unoccupied molecular orbital (E_LUMO) and valence second-order connectivity index (δv2).

Keywords: Amine collectors; Biodegradability; Closed Bottle Test; GFA-ANN method; QSBR.