A quantitative structure–activity relationships (QSAR) analysis of triarylmethane dye tracers

Mon, Jarai; Flury, Markus; Harsh, James B.

doi:10.1016/j.jhydrol.2005.04.027

Cited by 14 publications

(6 citation statements)

References 29 publications

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“…To estimate the adsorption of organic compounds on soils, the QSAR were generally developed for Koc (adsorption coefficient normalized to soil organic carbon content; e.g., Doucette, 2003;Gawlik et al, 1997;Wauchope et al, 2002), and few of them were developed for Kom (adsorption coefficient normalized to soil organic matter content; Briggs, 1981;Sabljic, 1987 andSabljic and Piver, 1992), Kf (Freundlich adsorption coefficient; Hance, 1969;Jin et al, 1997), Kd (linear adsorption coefficient; Hansen et al, 1999a;Hu et al, 1995), or K L (Langmuir adsorption coefficient; Mon et al, 2006; Table S2). The reviews of Doucette (2003), Gawlik et al (1997), andWauchope et al (2002) are completed and updated in this section.…”

Section: Adsorption On Soilsmentioning

confidence: 99%

Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review

Mamy¹,

Patureau²,

Barriuso³

et al. 2014

Critical Reviews in Environmental Science and Technology

120

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A comprehensive review of quantitative structure-activity relationships (QSAR) allowing the prediction of the fate of organic compounds in the environment from their molecular properties was done. The considered processes were water dissolution, dissociation, volatilization, retention on soils and sediments (mainly adsorption and desorption), degradation (biotic and abiotic), and absorption by plants. A total of 790 equations involving 686 structural molecular descriptors are reported to estimate 90 environmental parameters related to these processes. A significant number of equations was found for dissociation process (pKa), water dissolution or hydrophobic behavior (especially through the KOW parameter), adsorption to soils and biodegradation. A lack of QSAR was observed to estimate desorption or potential of transfer to water. Among the 686 molecular descriptors, five were found to be dominant in the 790 collected equations and the most generic ones: four quantum-chemical descriptors, the energy of the highest occupied molecular orbital (EHOMO) and the energy of the lowest unoccupied molecular orbital (ELUMO), polarizability (α) and dipole moment (μ), and one constitutional descriptor, the molecular weight. Keeping in mind that the combination of descriptors belonging to different categories (constitutional, topological, quantum-chemical) led to improve QSAR performances, these descriptors should be considered for the development of new QSAR, for further predictions of environmental parameters. This review also allows finding of the relevant QSAR equations to predict the fate of a wide diversity of compounds in the environment.

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Section: Adsorption On Soilsmentioning

confidence: 99%

Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review

Mamy¹,

Patureau²,

Barriuso³

et al. 2014

Critical Reviews in Environmental Science and Technology

120

View full text Add to dashboard Cite

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“…The studied dye is a acidic one mostly being used for the dyeing of proteic fiber. The AG9 dye has been mentioned in the literature only as part of some research involving also some other triarylmethane dyes as hydrological tracer, in regard to their sorption characteristics onto a sandy soil 34, 35…”

Section: Introductionmentioning

confidence: 99%

Adsorption of anionic textile dye Acid Green 9 from aqueous solution onto weak or strong base anion exchangers

Dulman

Simion

Bârsănescu

et al. 2009

J of Applied Polymer Sci

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The aim of this work is to study the thermodynamic and kinetic studies with regard to the adsorption of Acid Green 9 (AG9) on the most efficient resin, namely, acrylic weak base anion exchange resin with ethylenediamine-functional groups (A1) selected from several anion exchange resins. The influence of the various experimental parameters such as, pH, initial dye concentration, contact time, temperature, and adsorbent dose was investigated by batch experiments. The extent of the dye adsorption increased with the decrease of the initial dye concentration and the increase of the contact time, temperature, and amount of the adsorbent. Adsorption process was quantitative and very fast at low concentrations of the dye. To investigate the mechanism of the adsorption and potential rate-controlling steps, pseudo first-and secondorder, as well as intraparticle diffusion kinetic equations have been used. The adsorption kinetic of AG9 dye from aqueous solution onto A1 could be described by the pseudo second-order reaction model. The obtained results are in agreement with the Langmuir and Freundlich models. In the optimum conditions established, an adsorption capacity of 500 mg textile dye (72% purity) g À1 adsorbent (at 293 K) was reached. Desorption experiments by batch and dynamic methods were performed using a solution of 0.05 mol L À1 NaOH. A series of 13 adsorption-desorption cycles were carried out by the dynamic method with a quantitative adsorption and the desorption efficiency higher than 95%.

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“…According to German-Heins and Flury (2000), the ionic properties of the dye should also make its sorption susceptible to ionic strength effects, although experimentation revealed sorption of Brilliant Blue was relatively insensitive to changes in salt concentration. Mon et al (2006b) recently showed that sorption of triarylmethane dyes to soil decreased with increasing number of SO 3 groups on the molecule, which also decreased toxicity.…”

Section: Introductionmentioning

confidence: 99%

Sorption and desorption characteristics of the dye tracer, Brilliant Blue FCF, in sandy and clay soils

2008

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A quantitative structure–activity relationships (QSAR) analysis of triarylmethane dye tracers

Cited by 14 publications

References 29 publications

Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review

Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review

Adsorption of anionic textile dye Acid Green 9 from aqueous solution onto weak or strong base anion exchangers

Sorption and desorption characteristics of the dye tracer, Brilliant Blue FCF, in sandy and clay soils

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