QSPRModel Analysis on the Solubility of Organic Compounds in Ionic Liquids

Pan, Shan‐Fei; 浙江大学宁波理工学院分子设计与营养工程市重点实验室, 浙江 宁波; Hu, Guixiang; Lv, Yang; Jian-Wei, Zou; Q, Yu

doi:10.3866/pku.whxb20100902

Cited by 3 publications

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“…In descending order of LgD6, compounds 6, 9, 13, 2, 1, 8, and 10 show that the larger the octanol-water partition coefficient in an acid medium, the more sorbed the molecule is onto the soil. Hydrophobic Surface Area (HSA) and Polarisability (POL) are in the first quadrant, relatively near to log K oc ; the latter is an estimation of the average molecular polarisability based on the structure of the compounds (and not any molecular field; [17][18][19][20][21][22][23][24][25][26][27][28][29].…”

Section: Discussionmentioning

confidence: 99%

“…When the integy moments are high, this indicates a concentration of hydrated regions in only one part of the molecular surface. CW5 and CW6 descriptors, located in the 4th quadrant, are capacity factors and encode hydrophilic volume over the total molecular surface, at energy levels of -3.0 and -4.0kcal/mol, respectively (17)(18)(19)(20)(21)(22)(23)(24)(25)(26)(27)(28)(29).…”

Section: Volume(hydrophobic Regions) [Surface(hydrophilic Regions)*lementioning

confidence: 99%

“…GRID fields were generated, by using VolSurf + v1.0.7 software, for all the probes (H 2 O, water; DRY, hydrophobic; N1, amide nitrogen; O, carbonyl oxygen), and can be visualised by selecting a specific energy level. The VolSurf program generated 56 non-MIF descriptors, by using several algorithms, and was used in some of the QSPR studies to predict the solubility of organic compounds in different ionic liquids (21), the fluorophilicity of organic compounds (22), and the retention of triphenylmethane derivatives (23).…”

Section: Calculation Of 3-d Molecular Descriptors and Model Generationmentioning

confidence: 99%

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Quantitative Structure–Sorption Relationships of Pesticides Used in the Sugarcane Industry in the Northern Coastal Area of Paraíba State, Brazil

et al. 2014

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Sorption coefficients (Koc) are useful in the prediction of whether a pesticide will remain dissolved in solution or will become adsorbed onto soil particles after its application. Measuring this process experimentally is difficult, expensive and time-consuming. Hence, much effort has been directed toward estimating Koc through statistical modelling. In this study, we investigated the physicochemical properties of pesticides employed by a local sugarcane company, in the northern coastal plain of Paraíba state in Brazil, by using several molecular descriptors, among them, GRid INdependent Descriptors (GRIND). Quantitative assessment of the structure–property relationship (QSPR) model indicated that size, shape, octanol–water coefficient, solubility and the balance between hydrophilic and lipophilic regions, are all relevant to Koc values.

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Section: Discussionmentioning

confidence: 99%

Section: Volume(hydrophobic Regions) [Surface(hydrophilic Regions)*lementioning

confidence: 99%

Section: Calculation Of 3-d Molecular Descriptors and Model Generationmentioning

confidence: 99%

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Quantitative Structure–Sorption Relationships of Pesticides Used in the Sugarcane Industry in the Northern Coastal Area of Paraíba State, Brazil

et al. 2014

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Advances in QSPR/QSTR models of ionic liquids for the design of greener solvents of the future

2013

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In order to protect the life of all creatures living in the environment, the toxicity arising from various hazardous chemicals must be controlled. This imposes a serious responsibility on different chemical, pharmaceutical, and other biological industries to produce less harmful chemicals. Among various international initiatives on harmful aspects of chemicals, the 'Green Chemistry' ideology appears to be one of the most highlighted concepts that focus on the use of eco-friendly chemicals. Ionic liquids are a comparatively new addition to the huge garrison of chemical compounds released from the industry. Extensive research on ionic liquids in the past decade has shown them to be highly useful chemicals with a good degree of thermal and chemical stability, appreciable task specificity and minimal environmental release resulting in a notion of 'green chemical'. However, studies have also shown that ionic liquids are not intrinsically non-toxic agents and can pose severe degree of toxicity as well as the risk of bioaccumulation depending upon their structural components. Moreover, ionic liquids possess issues of waste generation during synthesis as well as separation problems. Predictive quantitative structure-activity relationship (QSAR) models constitute a rational opportunity to explore the structural attributes of ionic liquids towards various physicochemical and toxicological endpoints and thereby leading to the design of environmentally more benevolent analogues with higher process selectivity. Such studies on ionic liquids have been less extensive compared to other industrial chemicals. The present review attempts to summarize different QSAR studies performed on these chemicals and also highlights the safety, health and environmental issues along with the application specificity on the dogma of 'green chemistry'.

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Quantitative structure–property relationship study on heat of fusion for ionic liquids

Bai

Zhu

Chen

2011

Fluid Phase Equilibria

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QSPRModel Analysis on the Solubility of Organic Compounds in Ionic Liquids

Cited by 3 publications

References 0 publications

Quantitative Structure–Sorption Relationships of Pesticides Used in the Sugarcane Industry in the Northern Coastal Area of Paraíba State, Brazil

Quantitative Structure–Sorption Relationships of Pesticides Used in the Sugarcane Industry in the Northern Coastal Area of Paraíba State, Brazil

Advances in QSPR/QSTR models of ionic liquids for the design of greener solvents of the future

Quantitative structure–property relationship study on heat of fusion for ionic liquids

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