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Journal articles on the topic 'Organic compounds Solubility'

Author: Grafiati

Published: 4 June 2021

Last updated: 5 February 2022

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1

Balakin, Konstantin V., Yan A. Ivanenkov, Andrey V. Skorenko, Yuri V. Nikolsky, Nikolay P. Savchuk, and Andrey A. Ivashchenko. "In Silico Estimation of DMSO Solubility of Organic Compounds for Bioscreening." Journal of Biomolecular Screening 9, no. 1 (2004): 22–31. http://dx.doi.org/10.1177/1087057103260006.

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Solubility of organic compounds in DMSO is an important issue for commercial and academic organizations handling large compound collections or performing biological screening. In particular, solubility data are critical for the optimization of storage conditions and for the selection of compounds for bioscreening compatible with the assay protocol. Solubility is largely determined by the solvation energy and the crystal disruption energy, and these molecular phenomena should be assessed in structure-solubility correlation studies. The authors summarize our long-term experimental observations a

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2

Nelson, Todd M., and Peter C. Jurs. "Prediction of Aqueous Solubility of Organic Compounds." Journal of Chemical Information and Modeling 34, no. 3 (1994): 601–9. http://dx.doi.org/10.1021/ci00019a019.

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3

Admire, Brittany, and Samuel H. Yalkowsky. "Predicting the Octanol Solubility of Organic Compounds." Journal of Pharmaceutical Sciences 102, no. 7 (2013): 2112–19. http://dx.doi.org/10.1002/jps.23561.

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4

Beaver, M. R., M. J. Elrod, R. M. Garland, and M. A. Tolbert. "Ice nucleation in sulfuric acid/organic aerosols: implications for cirrus cloud formation." Atmospheric Chemistry and Physics 6, no. 11 (2006): 3231–42. http://dx.doi.org/10.5194/acp-6-3231-2006.

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Abstract. Using an aerosol flow tube apparatus, we have studied the effects of aliphatic aldehydes (C3 to C10) and ketones (C3 and C9) on ice nucleation in sulfuric acid aerosols. Mixed aerosols were prepared by combining an organic vapor flow with a flow of sulfuric acid aerosols over a small mixing time (~60 s) at room temperature. No acid-catalyzed reactions were observed under these conditions, and physical uptake was responsible for the organic content of the sulfuric acid aerosols. In these experiments, aerosol organic content, determined by a Mie scattering analysis, was found to vary w

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5

Beaver, M. R., M. J. Elrod, R. M. Garland, and M. A. Tolbert. "Ice nucleation in sulfuric acid/organic aerosols: implications for cirrus cloud formation." Atmospheric Chemistry and Physics Discussions 6, no. 2 (2006): 2059–90. http://dx.doi.org/10.5194/acpd-6-2059-2006.

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Abstract. Using an aerosol flow tube apparatus, we have studied the effects of aliphatic aldehydes (C3 to C10) and ketones (C3 and C9) on ice nucleation in sulfuric acid aerosols. Mixed aerosols were prepared by combining an organic vapor flow with a flow of sulfuric acid aerosols over a small mixing time (~60 s) at room temperature. No acid-catalyzed reactions were observed under these conditions, and physical uptake was responsible for the organic content of the sulfuric acid aerosols. In these experiments, aerosol organic content, determined by a Mie scattering analysis, was found to vary w

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6

Mackay, D. "Aqueous Solubility: Methods of Estimation for Organic Compounds." Journal of Environmental Quality 22, no. 1 (1993): 215. http://dx.doi.org/10.2134/jeq1993.00472425002200010034x.

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7

Passarelli, Mariella. "Solubility Studies of Organic Compounds for Nonscience Majors." Journal of Chemical Education 86, no. 7 (2009): 845. http://dx.doi.org/10.1021/ed086p845.

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8

Trinh, Thi-Kim-Hoang, Jean-Charles de Hemptinne, Rafael Lugo, Nicolas Ferrando, and Jean-Philippe Passarello. "Hydrogen Solubility in Hydrocarbon and Oxygenated Organic Compounds." Journal of Chemical & Engineering Data 61, no. 1 (2015): 19–34. http://dx.doi.org/10.1021/acs.jced.5b00119.

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9

Alvarez, Guillermo A., Wolfram Baumann, Martha Bohrer Adaime, and Frank Neitzel. "The Solubility of Organic Compounds in Supercritical CO2." Zeitschrift für Naturforschung A 60, no. 8-9 (2005): 641–48. http://dx.doi.org/10.1515/zna-2005-8-915.

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A simple liquid solution model is proposed to describe the effect of solvent-solute interactions on the solubility of nonpolar and slightly polar substances in supercritical solvents. Treating the system as an ideal solution, the effect of pressure on the solubility is zero or nearly zero, as it is governed by the difference in molar volume of the pure supercooled liquid solute and the pure solid solute, and this may be nearly zero. Deviations from ideal behavior are given by activity coefficients of the Margules type with the interaction parameter w interpreted as interchange energy as in the

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10

TAKANO, Jiro, Yoshimi ISHIHARA, Takashi YASUOKA, and Shunmei MITSUZAWA. "Solubility measurement of liquid organic compounds in water." NIPPON KAGAKU KAISHI, no. 11 (1985): 2116–19. http://dx.doi.org/10.1246/nikkashi.1985.2116.

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11

Hawker, D. W., and D. W. Connell. "Factors Affecting Bioconcentration of Trace Organic Contamination in Waters." Water Science and Technology 21, no. 2 (1989): 147–50. http://dx.doi.org/10.2166/wst.1989.0042.

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The influence of some important biological and physicochemical factors on the bioconcentration of hydrophobic organic chemicals is outlined. For non-ionizable, persistent compounds the bioconcentration factor can be related to a compound's octanol/water partition coefficient, aqueous solubility and molecular weight, while the lipid content of an organism also affects the bioconcentration potential of these compounds. The effect of ionization and biodegradation of organic chemicals on bioconcentration is also discussed.

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12

Ran, Yingqing, Yan He, Gang Yang, Jennifer L. H. Johnson, and Samuel H. Yalkowsky. "Estimation of aqueous solubility of organic compounds by using the general solubility equation." Chemosphere 48, no. 5 (2002): 487–509. http://dx.doi.org/10.1016/s0045-6535(02)00118-2.

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13

Ran, Yingqing, Neera Jain, and Samuel H. Yalkowsky. "Prediction of Aqueous Solubility of Organic Compounds by the General Solubility Equation (GSE)." Journal of Chemical Information and Computer Sciences 41, no. 5 (2001): 1208–17. http://dx.doi.org/10.1021/ci010287z.

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14

Li, An, Sirirat Pinsuwan, and Samuel H. Yalkowsky. "Estimation of Solubility of Organic Compounds in 1-Octanol." Industrial & Engineering Chemistry Research 34, no. 3 (1995): 915–20. http://dx.doi.org/10.1021/ie00042a026.

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15

NELSON, T. M., and P. C. JURS. "ChemInform Abstract: Prediction of Aqueous Solubility of Organic Compounds." ChemInform 25, no. 41 (2010): no. http://dx.doi.org/10.1002/chin.199441232.

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16

Yalkowsky, Samuel H. "Estimation of the aqueous solubility of complex organic compounds." Chemosphere 26, no. 7 (1993): 1239–61. http://dx.doi.org/10.1016/0045-6535(93)90179-9.

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17

Görgényi, Miklós, Jo Dewulf, Herman Van Langenhove, and Zoltán Király. "Solubility of volatile organic compounds in aqueous ammonia solution." Chemosphere 59, no. 8 (2005): 1083–90. http://dx.doi.org/10.1016/j.chemosphere.2004.12.012.

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18

Arakawa, Tsutomu, Yoshiko Kita, and A. Hajime Koyama. "Solubility enhancement of gluten and organic compounds by arginine." International Journal of Pharmaceutics 355, no. 1-2 (2008): 220–23. http://dx.doi.org/10.1016/j.ijpharm.2007.12.009.

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19

Varga, Z., G. Kiss, and H. C. Hansson. "Modelling the cloud condensation nucleus activity of organic acids." Atmospheric Chemistry and Physics Discussions 7, no. 2 (2007): 5341–64. http://dx.doi.org/10.5194/acpd-7-5341-2007.

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Abstract. In this study vapour pressure osmometry was used to determine water activity in solutions of organic acids. The surface tension of the solutions was also monitored in parallel and then Köhler curves were calculated for nine organic acids (oxalic, malonic, succinic, glutaric, adipic acid, maleic acid, malic acid, citric acid and pinonic acid). Surface tension depression is negligible for most of the organic acids in dilute (≤1 w/w%) solutions. Therefore, these compounds affect the supersaturation only in the beginning phase of droplet formation but not necessarily at the critical size

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20

Cong, Vo Thanh. "CALCULATION OF ENVIRONMENTAL PROPERTIES FOR ORGANIC COMPOUNDS USING QUANTITATIVE STRUCTURE-SOLUBILITY RELATIONSHIPS." Vietnam Journal of Science and Technology 54, no. 4B (2018): 162. http://dx.doi.org/10.15625/2525-2518/54/4b/12037.

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The solubility of organic compounds in water was related to the environmental behaviors. In this work, the solubility values of 27 organic compounds were calculated by using the different molecular descriptors. The quantitative structure-solubility relationships (QSSRs) were constructed by incorporating the multivariable technique and the genetic algorithm. The important molecular descriptors such as logP, SsCH3_acnt, ABSQ, nelem, nrings, SHBa, Gmax, Gmin, Xvp6, and Xvpc4 were selected to construct the linear models QSSRs with the genetic algorithm. The best four-variable linear model QSSR was

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21

Cai, Xianmei, Shilpa Madari, Aaron Walker, et al. "Addition of Optimized Bovine Serum Albumin Level in a High-Throughput Caco-2 Assay Enabled Accurate Permeability Assessment for Lipophilic Compounds." SLAS DISCOVERY: Advancing the Science of Drug Discovery 24, no. 7 (2019): 738–44. http://dx.doi.org/10.1177/2472555219848483.

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The Caco-2 permeability assay is a well-accepted in vitro model to evaluate compounds’ potential for oral absorption at early discovery. However, for many lipophilic compounds, no meaningful Caco-2 data could be generated due to their low solubility in assay buffer and/or poor recovery from the assay. In our previous study, we reported an organic catch approach to improve compound recovery. To further reduce compound loss and increase solubility in aqueous buffer, we explored the addition of bovine serum albumin (BSA). However, in contrast to the commonly used BSA level at 4%, a lower level of

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22

Svärd, Michael, and Åke C. Rasmuson. "(Solid+liquid) solubility of organic compounds in organic solvents – Correlation and extrapolation." Journal of Chemical Thermodynamics 76 (September 2014): 124–33. http://dx.doi.org/10.1016/j.jct.2014.03.013.

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23

Dalirian, Maryam, Arttu Ylisirniö, Angela Buchholz, et al. "Cloud droplet activation of black carbon particles coated with organic compounds of varying solubility." Atmospheric Chemistry and Physics 18, no. 16 (2018): 12477–89. http://dx.doi.org/10.5194/acp-18-12477-2018.

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Abstract. Atmospheric black carbon (BC) particles are a concern due to their impact on air quality and climate. Their net climate effect is, however, still uncertain. This uncertainty is partly related to the contribution of coated BC particles to the global cloud condensation nuclei (CCN) budgets. In this study, laboratory measurements were performed to investigate CCN activity of BC (REGAL 400R pigment black) particles, in pure state or coated through evaporating and subsequent condensation of glutaric acid, levoglucosan (both water-soluble organics) or oleic acid (an organic compound with l

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24

Rytting, Erik, Kimberley A. Lentz, Xue-Qing Chen, Feng Qian, and Srini Venkatesh. "Aqueous and cosolvent solubility data for drug-like organic compounds." AAPS Journal 7, no. 1 (2005): E78—E105. http://dx.doi.org/10.1208/aapsj070110.

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25

Mitchell, Brooke E., and Peter C. Jurs. "Prediction of Aqueous Solubility of Organic Compounds from Molecular Structure." Journal of Chemical Information and Computer Sciences 38, no. 3 (1998): 489–96. http://dx.doi.org/10.1021/ci970117f.

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26

SAWAMURA, Seiji, and Hiroshi MATSUO. "Solubility of Several Organic and Inorganic Compounds at High Pressure." Review of High Pressure Science and Technology 11, no. 2 (2001): 129–36. http://dx.doi.org/10.4131/jshpreview.11.129.

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27

Ghasemi, Jahanbakhsh, and Saadi Saaidpour. "QSPR Prediction of Aqueous Solubility of Drug-Like Organic Compounds." CHEMICAL & PHARMACEUTICAL BULLETIN 55, no. 4 (2007): 669–74. http://dx.doi.org/10.1248/cpb.55.669.

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28

Müller, M., and W. Klein. "Comparative evaluation of methods predicting water solubility for organic compounds." Chemosphere 25, no. 6 (1992): 769–82. http://dx.doi.org/10.1016/0045-6535(92)90067-2.

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29

Yan, Aixia, and Johann Gasteiger. "Prediction of Aqueous Solubility of Organic Compounds by Topological Descriptors." QSAR & Combinatorial Science 22, no. 8 (2003): 821–29. http://dx.doi.org/10.1002/qsar.200330822.

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30

Ran, Yingqing, Neera Jain, and Samuel H. Yalkowsky. "ChemInform Abstract: Prediction of Aqueous Solubility of Organic Compounds by the General Solubility Equation (GSE)." ChemInform 32, no. 48 (2010): no. http://dx.doi.org/10.1002/chin.200148224.

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31

Montanari, Floriane, Lara Kuhnke, Antonius Ter Laak, and Djork-Arné Clevert. "Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks." Molecules 25, no. 1 (2019): 44. http://dx.doi.org/10.3390/molecules25010044.

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Simple physico-chemical properties, like logD, solubility, or melting point, can reveal a great deal about how a compound under development might later behave. These data are typically measured for most compounds in drug discovery projects in a medium throughput fashion. Collecting and assembling all the Bayer in-house data related to these properties allowed us to apply powerful machine learning techniques to predict the outcome of those assays for new compounds. In this paper, we report our finding that, especially for predicting physicochemical ADMET endpoints, a multitask graph convolution

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32

Garcia, Sergio Navarro, Xian Yang, Laura Bereczki, and Dénes Kónya. "Aqueous Solubility of Organic Compounds for Flow Battery Applications: Symmetry and Counter Ion Design to Avoid Low-Solubility Polymorphs." Molecules 26, no. 5 (2021): 1203. http://dx.doi.org/10.3390/molecules26051203.

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Flow batteries can play an important role as energy storage media in future electricity grids. Organic compounds, based on abundant elements, are appealing alternatives as redox couples for redox flow batteries. The straightforward scalability, the independence of material sources, and the potentially attractive price motivate researchers to investigate this technological area. Four different benzyl-morpholino hydroquinone derivatives were synthesized as potential redox active species. Compounds bearing central symmetry were shown to be about an order of magnitude less soluble in water than is

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33

Varga, Z., G. Kiss, and H. C. Hansson. "Modelling the cloud condensation nucleus activity of organic acids on the basis of surface tension and osmolality measurements." Atmospheric Chemistry and Physics 7, no. 17 (2007): 4601–11. http://dx.doi.org/10.5194/acp-7-4601-2007.

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Abstract. In this study vapour pressure osmometry was used to determine water activity in the solutions of organic acids. The surface tension of the solutions was also monitored in parallel and then Köhler curves were calculated for nine organic acids (oxalic, malonic, succinic, glutaric, adipic, maleic, malic, citric and cis-pinonic). Surface tension depression is negligible for most of the organic acids in dilute (≤1 w/w%) solutions. Therefore, these compounds affect equilibrium vapour pressure only in the beginning phase of droplet formation when the droplet solution is more concentrated bu

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34

Pavlíčková, Vladimíra, Silvie Rimpelová, Michal Jurášek, et al. "PEGylated Purpurin 18 with Improved Solubility: Potent Compounds for Photodynamic Therapy of Cancer." Molecules 24, no. 24 (2019): 4477. http://dx.doi.org/10.3390/molecules24244477.

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Purpurin 18 derivatives with a polyethylene glycol (PEG) linker were synthesized as novel photosensitizers (PSs) with the goal of using them in photodynamic therapy (PDT) for cancer. These compounds, derived from a second-generation PS, exhibit absorption at long wavelengths; considerable singlet oxygen generation and, in contrast to purpurin 18, have higher hydrophilicity due to decreased logP. Together, these properties make them potentially ideal PSs. To verify this, we screened the developed compounds for cell uptake, intracellular localization, antitumor activity and induced cell death ty

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35

Radwan, Mohamed O., Halil I. Ciftci, Taha F. S. Ali, et al. "Antiproliferative S-Trityl-l-Cysteine -Derived Compounds as SIRT2 Inhibitors: Repurposing and Solubility Enhancement." Molecules 24, no. 18 (2019): 3295. http://dx.doi.org/10.3390/molecules24183295.

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S-trityl-l-cysteine (STLC) is a well-recognized lead compound known for its anticancer activity owing to its potent inhibitory effect on human mitotic kinesin Eg5. STLC contains two free terminal amino and carboxyl groups that play pivotal roles in binding to the Eg5 pocket. On the other hand, such a zwitterion structure complicates the clinical development of STLC because of the solubility issues. Masking either of these radicals reduces or abolishes STLC activity against Eg5. We recently identified and characterized a new class of nicotinamide adenine dinucleotide-dependent deacetylase isofo

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36

Murata, Tomoyoshi. "Bismuth solubility through binding by various organic compounds and naturally occurring soil organic matter." Journal of Environmental Science and Health, Part A 45, no. 6 (2010): 746–53. http://dx.doi.org/10.1080/10934521003651465.

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37

Cole, John G., and Donald Mackay. "CORRELATING ENVIRONMENTAL PARTITIONING PROPERTIES OF ORGANIC COMPOUNDS: THE THREE SOLUBILITY APPROACH." Environmental Toxicology and Chemistry 19, no. 2 (2000): 265. http://dx.doi.org/10.1897/1551-5028(2000)019<0265:ceppoo>2.3.co;2.

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38

Tomida, Daisuke, Tomomichi Nishino, and Chiaki Yokoyama. "Calculation of Aqueous Solubility of Organic Compounds from Molecular Structural Properties." Netsu Bussei 21, no. 1 (2007): 19–24. http://dx.doi.org/10.2963/jjtp.21.19.

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39

Shan-Fei, PAN, HU Gui-Xiang, LV Yang, ZOU Jian-Wei, and YU Qing-Sen. "QSPRModel Analysis on the Solubility of Organic Compounds in Ionic Liquids." Acta Physico-Chimica Sinica 26, no. 09 (2010): 2494–502. http://dx.doi.org/10.3866/pku.whxb20100902.

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40

Banerjee, Sujit. "Calculation of water solubility of organic compounds with UNIFAC-derived parameters." Environmental Science & Technology 19, no. 4 (1985): 369–70. http://dx.doi.org/10.1021/es00134a012.

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41

Gracin, Sandra, Tore Brinck, and Åke C. Rasmuson. "Prediction of Solubility of Solid Organic Compounds in Solvents by UNIFAC." Industrial & Engineering Chemistry Research 41, no. 20 (2002): 5114–24. http://dx.doi.org/10.1021/ie011014w.

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42

Dandge, Dileep K., John P. Heller, and Kennard V. Wilson. "Structure solubility correlations: organic compounds and dense carbon dioxide binary systems." Industrial & Engineering Chemistry Product Research and Development 24, no. 1 (1985): 162–66. http://dx.doi.org/10.1021/i300017a030.

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43

Cole, John G., and Donald Mackay. "Correlating environmental partitioning properties of organic compounds: The three solubility approach." Environmental Toxicology and Chemistry 19, no. 2 (2000): 265–70. http://dx.doi.org/10.1002/etc.5620190203.

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44

Abraham, Michael H., Robert E. Smith, Ron Luchtefeld, Aaron J. Boorem, Rensheng Luo, and William E. Acree. "Prediction of Solubility of Drugs and Other Compounds in Organic Solvents." Journal of Pharmaceutical Sciences 99, no. 3 (2010): 1500–1515. http://dx.doi.org/10.1002/jps.21922.

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45

Oss, C. J. van, and R. J. Good. "HYDROGEN BONDING, INTERFACIAL TENSION AND THE AQUEOUS SOLUBILITY OF ORGANIC COMPOUNDS." Journal of Dispersion Science and Technology 17, no. 4 (1996): 433–49. http://dx.doi.org/10.1080/01932699608943513.

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46

Estrada, Ernesto, Eduardo J. Delgado, Joel B. Alderete, and Gonzalo A. Jaña. "Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds." Journal of Computational Chemistry 25, no. 14 (2004): 1787–96. http://dx.doi.org/10.1002/jcc.20099.

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47

Lebossé, Régis, Violette Ducruet, and Alexendre Feigenbaum. "Aqueous solubility determination of volatile organic compounds by capillary gas chromatography." Journal of High Resolution Chromatography 19, no. 7 (1996): 413–16. http://dx.doi.org/10.1002/jhrc.1240190710.

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48

Paris, R., and K. V. Desboeufs. "Effect of atmospheric organic complexation on iron-bearing dust solubility." Atmospheric Chemistry and Physics Discussions 13, no. 2 (2013): 3179–202. http://dx.doi.org/10.5194/acpd-13-3179-2013.

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Abstract. Recent studies reported that the effect of organic complexation may be a potentially important process to be considered in models to estimate atmospheric iron flux to the ocean. In this study, we investigated this effect by a series of dissolution experiments on iron-bearing dust in presence or absence of various organic compounds typically found in the atmospheric waters (acetate, formate, oxalate, malonate, succinate, glutarate, glycolate, lactate, tartrate and humic acid as an analogue of humic like substances (HULIS)). Only 4 of tested organic ligands (oxalate, malonate, tartrate

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49

Shantz, N. C., W. R. Leaitch, L. Phinney, D. Toom-Sauntry, and M. Mozurkewich. "The effect of organic compounds on the growth rate of cloud droplets in marine and forest settings." Atmospheric Chemistry and Physics Discussions 8, no. 2 (2008): 8193–242. http://dx.doi.org/10.5194/acpd-8-8193-2008.

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Abstract. Organic matter represents an important fraction of the fine particle aerosol, yet our knowledge of the roles of organics in the activation of aerosol particles into cloud droplets is poor. A cloud condensation nucleus (CCN) counter is used to examine the relative growth rates of cloud droplets for case studies from field measurements on the North Pacific Ocean and in a coniferous forest. A model of the condensational growth of water droplets, on particles dissolving according to their solubility in water, is used to simulate the initial scattering of the droplets as they grow in the

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50

Delgado, João M. P. Q., and M. Vázquez da Silva. "Experimental Values of Solubility of Organic Compounds in Water for a Wide Range of Temperature Values − A New Experimental Technique." Defect and Diffusion Forum 297-301 (April 2010): 1244–49. http://dx.doi.org/10.4028/www.scientific.net/ddf.297-301.1244.

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This paper describes a simple experimental technique, easy to set-up in a laboratory, for the measurement of solute solubility in liquids (or gases). Experimental values of solubility were determined for the dissolution of benzoic acid in water and salicylic acid in water, at temperatures between 5°C and 70°C. The solubility experimental values obtained are in good agreement with the theoretical values of solubility and the empirical correlations presented in literature. The results show that it is possible to obtain good results for solubility values, using a simple and inexpensive experiment

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