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Journal articles on the topic 'Quantitative structure–property relationships'

Author: Grafiati
Published: 3 June 2025
Last updated: 31 July 2025

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1

Pankratov, Alexei, and Oxana Zhelezko. "Quantitative Structure–Property Relationships for Aryldiazonia." International Journal of Molecular Sciences 3, no. 7 (2002): 822–55. http://dx.doi.org/10.3390/i3070822.

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2

Song, Xueqing, Alejandra Zapata, and George Eng. "Organotins and quantitative-structure activity/property relationships." Journal of Organometallic Chemistry 691, no. 8 (2006): 1756–60. http://dx.doi.org/10.1016/j.jorganchem.2005.12.003.

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3

Rogers, David, and A. J. Hopfinger. "Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships." Journal of Chemical Information and Modeling 34, no. 4 (1994): 854–66. http://dx.doi.org/10.1021/ci00020a020.

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4

Golla, Sharath, Sundar Madihally, Robert L. Robinson, and Khaled A. M. Gasem. "Quantitative structure–property relationships modeling of skin irritation." Toxicology in Vitro 23, no. 1 (2009): 176–84. http://dx.doi.org/10.1016/j.tiv.2008.10.013.

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5

Katritzky, Alan R., Ruslan Petrukhin, Douglas Tatham, et al. "Interpretation of Quantitative Structure−Property and −Activity Relationships." Journal of Chemical Information and Computer Sciences 41, no. 3 (2001): 679–85. http://dx.doi.org/10.1021/ci000134w.

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6

Dearden, J. C. "Applications of quantitative structure—property relationships to pharmaceutics." Chemometrics and Intelligent Laboratory Systems 24, no. 2 (1994): 77–87. http://dx.doi.org/10.1016/0169-7439(94)00020-4.

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7

Xu, Chao, Thomas M. Barchet, and Donald E. Mager. "Quantitative structure–property relationships of camptothecins in humans." Cancer Chemotherapy and Pharmacology 65, no. 2 (2009): 325–33. http://dx.doi.org/10.1007/s00280-009-1037-2.

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8

Pankratov, Alexei N. "Quantitative structure-property relationships in the pyridine series." Heteroatom Chemistry 13, no. 3 (2002): 229–41. http://dx.doi.org/10.1002/hc.10013.

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9

Dixon, Steven L., and Peter C. Jurs. "Atomic charge calculations for quantitative structure?property relationships." Journal of Computational Chemistry 13, no. 4 (1992): 492–504. http://dx.doi.org/10.1002/jcc.540130411.

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10

SAUNDERS, M. R., and D. J. LIVINGSTONE. "ChemInform Abstract: Electronic Structure Calculations in Quantitative Structure-Property Relationships." ChemInform 29, no. 32 (2010): no. http://dx.doi.org/10.1002/chin.199832356.

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11

Luke, Brian T. "Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships." Journal of Chemical Information and Modeling 34, no. 6 (1994): 1279–87. http://dx.doi.org/10.1021/ci00022a009.

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12

Fishtik, Ilie, and Ravindra Datta. "A Stoichiometric Approach to Quantitative Structure−Property Relationships (QSPR)." Journal of Chemical Information and Computer Sciences 43, no. 4 (2003): 1259–68. http://dx.doi.org/10.1021/ci0340310.

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13

Grover, Manish, Bhupinder Singh, Monika Bakshi, and Saranjit Singh. "Quantitative structure–property relationships in pharmaceutical research – Part 1." Pharmaceutical Science & Technology Today 3, no. 1 (2000): 28–35. http://dx.doi.org/10.1016/s1461-5347(99)00214-x.

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14

Grover, Manish, Bhupinder Singh, Monika Bakshi, and Saranjit Singh. "Quantitative structure–property relationships in pharmaceutical research – Part 2." Pharmaceutical Science & Technology Today 3, no. 2 (2000): 50–57. http://dx.doi.org/10.1016/s1461-5347(99)00215-1.

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15

Poole, Salwa K., and Colin F. Poole. "Quantitative structure–retention (property) relationships in micellar electrokinetic chromatography." Journal of Chromatography A 1182, no. 1 (2008): 1–24. http://dx.doi.org/10.1016/j.chroma.2007.12.080.

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16

Norinder, Ulf, B. Göran Karlsson, Lennart Sjölin, Torbjörn Pascher, and Nicklas Bonander. "Quantitative Structure-Property Relationships of Azurin Mutants fromPseudomonas Aeruginosa." Quantitative Structure-Activity Relationships 15, no. 6 (1996): 475–79. http://dx.doi.org/10.1002/qsar.19960150603.

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17

Dearden, John C., and Gerrit Schüürmann. "QUANTITATIVE STRUCTURE–PROPERTY RELATIONSHIPS FOR PREDICTING HENRY'S LAW CONSTANT FROM MOLECULAR STRUCTURE." Environmental Toxicology and Chemistry 22, no. 8 (2003): 1755. http://dx.doi.org/10.1897/01-605.

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18

Chen, Jingwen, Xie Quan, K. W. Schramm, Antonius Kettrup, and Fenglin Yang. "Quantitative structure–property relationships (QSPRs) on direct photolysis of PCDDs." Chemosphere 45, no. 2 (2001): 151–59. http://dx.doi.org/10.1016/s0045-6535(00)00554-3.

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19

Fitch, William L., Malcolm McGregor, Alan R. Katritzky, Andre Lomaka, Ruslan Petrukhin, and Mati Karelson. "Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure−Property Relationships." Journal of Chemical Information and Computer Sciences 42, no. 4 (2002): 830–40. http://dx.doi.org/10.1021/ci010116u.

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20

Niu, Junfeng, Zhenyao Shen, Zhifeng Yang, Xingxing Long, and Gang Yu. "Quantitative structure–property relationships on photodegradation of polybrominated diphenyl ethers." Chemosphere 64, no. 4 (2006): 658–65. http://dx.doi.org/10.1016/j.chemosphere.2005.10.051.

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21

Chen, J. W., X. Quan, Y. Yan, Y. Z. Zhao, and F. L. Yang. "Quantitative Structure–Property Relationships for Vapor Pressure of PCDD/Fs." Bulletin of Environmental Contamination and Toxicology 66, no. 3 (2001): 277–82. http://dx.doi.org/10.1007/s001280001.

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22

Ma, Weiping, Feng Luan, Haixia Zhang, et al. "Quantitative structure–property relationships for pesticides in biopartitioning micellar chromatography." Journal of Chromatography A 1113, no. 1-2 (2006): 140–47. http://dx.doi.org/10.1016/j.chroma.2006.01.136.

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23

Chen, J. W., X. Quan, Y. Yan, Y. Z. Zhao, and F. L. Yang. "Quantitative Structure-Property Relationships for Vapor Pressure of PCDD/Fs." Bulletin of Environmental Contamination and Toxicology 66, no. 3 (2001): 277–82. http://dx.doi.org/10.1007/s00128-001-0001-6.

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24

Katritzky, Alan R., Ruslan Petrukhin, Douglas Tatham, et al. "ChemInform Abstract: Interpretation of Quantitative Structure-Property and -Activity Relationships." ChemInform 32, no. 38 (2010): no. http://dx.doi.org/10.1002/chin.200138235.

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25

Sarfraz Iqbal, M., Laura Golsteijn, Tomas Öberg, et al. "UNDERSTANDING QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS UNCERTAINTY IN ENVIRONMENTAL FATE MODELING." Environmental Toxicology and Chemistry 32, no. 5 (2013): 1069–76. http://dx.doi.org/10.1002/etc.2167.

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26

Fayet, G., P. Rotureau, L. Joubert, and C. Adamo. "Predicting explosibility properties of chemicals from quantitative structure-property relationships." Process Safety Progress 29, no. 4 (2010): 359–71. http://dx.doi.org/10.1002/prs.10379.

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27

Sushil, kumar sah*and Birendra Shrivasatava. "QSAR MODELLING OF NEW TRIAZOLOTHIADIAZOLE DERIVATIVES AS ANTIMICROBIALS." Indo American Journal of Pharmaceutical Sciences 05, no. 01 (2018): 42–51. https://doi.org/10.5281/zenodo.1135271.

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In this research, twenty nine analogues having variable inhibition of E.coli were subjected to quantitative structure activity relationship analysis. Various thermodynamic, electronic and steric parameters were calculated using Chem 3D package of molecular modeling software Chemoffice 8.0. QSAR models were generated employing sequential multiple regression method using in–house statistical program VALSTAT. Statistically significant models with R–values 0.90 were obtained. Models were validated using leave one out and bootstrapping methods. Results obtained shows that stretch energy
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28

Brauner, Neima, Roumiana P. Stateva, Georgi St Cholakov, and Mordechai Shacham. "Structurally “Targeted” Quantitative Structure−Property Relationship Method for Property Prediction." Industrial & Engineering Chemistry Research 45, no. 25 (2006): 8430–37. http://dx.doi.org/10.1021/ie051155o.

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29

Ignatz-Hoover, Fred, Alan R. Katritzky, Victor S. Lobanov, and Mati Karelson. "Insights into Sulfur Vulcanization from QSPR Quantitative Structure-Property Relationships Studies." Rubber Chemistry and Technology 72, no. 2 (1999): 318–33. http://dx.doi.org/10.5254/1.3538804.

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Abstract Vulcanization of styrene-butadiene rubber, as accelerated by a series of sulfenamides and sulfenimides prepared from various aromatic heterocyclic thiols and various aliphatic amines, was studied using the curemeter under isothermal conditions. Further studies using MOPAC AM1 semiempirical quantum mechanical calculations and CODESSA QSAR software yielded excellent correlations of molecular descriptors of accelerators or accelerator thiolate zinc complexes to the onset of cure and maximum rate of vulcanization. The QSAR results support previously proposed mechanisms describing the orig
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30

Chen, J. W., P. Yang, S. Chen, et al. "Quantitative structure-property relationships for vapor pressures of polybrominated diphenyl ethers." SAR and QSAR in Environmental Research 14, no. 2 (2003): 97–111. http://dx.doi.org/10.1080/1062936031000073135.

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31

Lusvardi, G., G. Malavasi, F. Tarsitano, L. Menabue, M. C. Menziani, and A. Pedone. "Quantitative Structure−Property Relationships of Potentially Bioactive Fluoro Phospho-silicate Glasses." Journal of Physical Chemistry B 113, no. 30 (2009): 10331–38. http://dx.doi.org/10.1021/jp809805z.

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32

Cabaniss, Stephen E. "Quantitative Structure−Property Relationships for Predicting Metal Binding by Organic Ligands." Environmental Science & Technology 42, no. 14 (2008): 5210–16. http://dx.doi.org/10.1021/es7022219.

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33

Valenzuela, Loreto M., Andrea G. Reveco-Chilla, and José M. del Valle. "Modeling solubility in supercritical carbon dioxide using quantitative structure–property relationships." Journal of Supercritical Fluids 94 (October 2014): 113–22. http://dx.doi.org/10.1016/j.supflu.2014.06.022.

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34

Blair, Terence T., Eric Gifford, William E. Acree, and Chun-Che Tsai. "Quantitative Structure-property Relationships for Aqueous Solubilities of Halogenated Aromatic Compounds." Physics and Chemistry of Liquids 24, no. 3 (1992): 137–60. http://dx.doi.org/10.1080/00319109208027264.

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35

Shacham, Mordechai, Georgi St Cholakov, Roumiana P. Stateva, and Neima Brauner. "Quantitative Structure−Property Relationships for Prediction of Phase Equilibrium Related Properties." Industrial & Engineering Chemistry Research 49, no. 2 (2010): 900–912. http://dx.doi.org/10.1021/ie900807j.

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36

Chen, Jingwen, Degao Wang, Shuanglin Wang, Xianliang Qiao, and Liping Huang. "Quantitative structure–property relationships for direct photolysis of polybrominated diphenyl ethers." Ecotoxicology and Environmental Safety 66, no. 3 (2007): 348–52. http://dx.doi.org/10.1016/j.ecoenv.2006.01.003.

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37

Yu, Xinliang, Bing Yi, and Xueye Wang. "Quantitative structure–property relationships for the reactivity parameters of acrylate monomers." European Polymer Journal 44, no. 12 (2008): 3997–4001. http://dx.doi.org/10.1016/j.eurpolymj.2008.09.028.

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38

Hamerton, Ian, Brendan J. Howlin, and Vivienne Larwood. "Development of quantitative structure property relationships for poly(arylene ether)s." Journal of Molecular Graphics 13, no. 1 (1995): 14–17. http://dx.doi.org/10.1016/0263-7855(94)00009-h.

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39

Carpignano, R., P. Savarino, E. Barni, G. Modica, and S. S. Papa. "Developments in the Application of Quantitative Structure-Property Relationships of Dyes." Journal of the Society of Dyers and Colourists 101, no. 9 (2008): 270–76. http://dx.doi.org/10.1111/j.1478-4408.1985.tb01030.x.

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40

Linati, Laura, Gigliola Lusvardi, Gianluca Malavasi, et al. "Qualitative and Quantitative Structure−Property Relationships Analysis of Multicomponent Potential Bioglasses." Journal of Physical Chemistry B 109, no. 11 (2005): 4989–98. http://dx.doi.org/10.1021/jp046631n.

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41

T. Cronce, Donald, G. R. Famini, J. A. De Soto, and L. Y. Wilson. "Using theoretical descriptors in quantitative structure–property relationships: some distribution equilibria." Journal of the Chemical Society, Perkin Transactions 2, no. 6 (1998): 1293. http://dx.doi.org/10.1039/a802302f.

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42

Dutt, N. V. K., Y. V. L. Ravi Kumar, and H. Sumathi Vedanayagam. "Quantitative structure-property relationships for normal saturated and unsaturated fatty acids." Journal of the American Oil Chemists' Society 69, no. 12 (1992): 1263–65. http://dx.doi.org/10.1007/bf02637697.

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43

Cao, Qiming, Vernon Garib, Qiming Yu, Des W. Connell, and Marc Campitelli. "Quantitative structure–property relationships (QSPR) for steroidal compounds of environmental importance." Chemosphere 76, no. 4 (2009): 453–59. http://dx.doi.org/10.1016/j.chemosphere.2009.03.045.

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44

Suzuki, Takahiro. "Quantitative structure?property relationships for auto-ignition temperatures of organic compounds." Fire and Materials 18, no. 2 (1994): 81–88. http://dx.doi.org/10.1002/fam.810180204.

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45

Camilleri, Patrick, David J. Livingstone, Jos� A. Murphy, and David T. Manallack. "Chiral chromatography and multivariate quantitative structure-property relationships of benzimidazole sulphoxides." Journal of Computer-Aided Molecular Design 7, no. 1 (1993): 61–69. http://dx.doi.org/10.1007/bf00141575.

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46

Schüürmann, Gerrit. "Quantitative Structure-Property Relationships for the Polarizability, Solvatochromic Parameters and Lipophilicity." Quantitative Structure-Activity Relationships 9, no. 4 (1990): 326–33. http://dx.doi.org/10.1002/qsar.19900090406.

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47

Eng, George. "Review: Quantitative structure-activity/property relationships as related to organotin chemistry." Applied Organometallic Chemistry 31, no. 10 (2017): e3712. http://dx.doi.org/10.1002/aoc.3712.

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48

Aparna, Das. "Quantitative structure-property relationships of Taxol, Taxotere and their epi-isomers." Journal of Indian Chemical Society Vol. 97, No. 11b, Nov 2020 (2020): 2468–76. https://doi.org/10.5281/zenodo.5656707.

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Department of Mathematics and Natural Sciences, College of Sciences and Human Studies, Prince Mohammad Bin Fahd University, Al Khobar 31952, Kingdom of Saudi Arabia <em>E</em>-<em>mail:</em> aparnadasam@gmail.com, adas@pmu.edu.sa <em>Manuscript received online 20 October 2020, revised and accepted 31 November 2020</em> The current study investigates the importance of molecular structure analysis based on density functional theory (DFT) with a focus on Taxol, Taxotere, and related compounds. Numerous physicochemical parameters of these compounds with respect to their biological activity are cal
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49

Alrowaili, Dalal, Faraha Ashraf, Rifaqat Ali, et al. "Computation of Vertex-Based Topological Descriptors of Organometallic Monolayers of TM 3 C 12 S 12." Journal of Mathematics 2021 (October 21, 2021): 1–7. http://dx.doi.org/10.1155/2021/8572049.

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Topological descriptors are mathematical values related to chemical structures which are associated with different physicochemical properties. The use of topological descriptors has a great contribution in the field of quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) modeling. These are mathematical relationships between different molecular properties or biological activity and some other physicochemical or structural properties. In this article, we calculate few vertex degree-based topological indices/descriptors of the organometallic
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50

Higashiya, Seiichiro, Alexander S. Filatov, Christopher C. Wells, Manisha V. Rane-Fondacaro, and Pradeep Haldar. "Crystal structures and quantitative structure–property relationships of spirobipyrrolidinium and the oxygen-containing derivatives." Journal of Molecular Structure 984, no. 1-3 (2010): 300–306. http://dx.doi.org/10.1016/j.molstruc.2010.09.046.

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