Quantitative structure-retention relationships (QSRRs) are used to correlate paper chromatographic retention factors of disperse dyes with theoretical molecular descriptors. A data set of 23 compounds with known RF values was used. The genetic algorithm-multiple linear regression analysis (GA-MLR) with three selected theoretical descriptors was obtained. The stability and predictability of the ...

Quantitative structure-retention relationships (QSRRs) have successfully been developed for naturally occurring phenolic compounds in a reversed-phase liquid chromatographic (RPLC) system. A total of 1519 descriptors were calculated from the optimized structures of the molecules using MOPAC2009 and DRAGON softwares. The data set of 39 molecules was divided into training and external validation ...

a reliable quantitative structure retention relationship (qsrr) study has been evaluated to predict the retention indices (ris) of a broad spectrum of compounds, namely 118 non-linear, cyclic and heterocyclic terpenoids (both saturated and unsaturated), on an hp-5ms fused silica column. a principal component analysis showed that seven compounds lay outside of the main cluster. after elimination...

Citalopram (CTR) is a worldwide highly consumed antidepressant which has demonstrated incomplete removal by conventional wastewater treatment. Despite its global ubiquitous presence in different environmental compartments, little is known about its behaviour and transformation processes during wastewater treatment. The present study aims to expand the knowledge on fate and transformation of CTR...

In this work, novel atom-type-based topological indices, named AT indices, were presented as descriptors to encode structural information of a molecule at the atomic level. The descriptors were successfully used for simultaneous quantitative structure-retention relationship (QSRR) modeling of saturated alcohols on different stationary phases (SE-30, OV-3, OV-7, OV-11, OV-17 and OV-25). At first...