Kowalska T, Kaczmarski K, Prus W (2003) Theory and mechanism of thin-layer chromatography. In: Sherma J, Fried B (eds) Handbook of thin-layer chromatography. CRC Press, Boca Raton, pp 86–129
Soczewiński E, Wachtmeister CA (1962) The relation between the composition of certain ternary two-phase solvent systems and RM values. J Chromatogr A 7:311–320. https://doi.org/10.1016/S0021-9673(01)86422-0
Bate-Smith EC, Westall RG (1950) Chromatographic behaviour and chemical structure. Some naturally occurring phenolic substances. Biochim Biophys Acta 4:427–440. https://doi.org/10.1016/0006-3002(50)90049-7
Ciura K, Belka M, Kawczak P, Bączek T, Nowakowska J (2018) The comparative study of micellar TLC and RP-TLC as potential tools for lipophilicity assessment based on QSRR approach. J Pharm Biomed Anal 149:70–79. https://doi.org/10.1016/j.jpba.2017.10.034
Article CAS PubMed Google Scholar
Filipic S, Antic A, Vujovic M, Nikolic K, Agbaba D (2016) A comparative study of chromatographic behavior and lipophilicity of selected imidazoline derivatives. J Chromatogr Sci 54:1137–1145. https://doi.org/10.1093/chromsci/bmw081
Article CAS PubMed Google Scholar
Oljacic S, Arsic A, Obradovic D, Nikolic K, Agbaba D (2017) Analysis of the retention behavior of selected antipsychotics and their impurities by thin-layer chromatography. J Planar Chromatogr - Mod TLC 30:340–349. https://doi.org/10.1556/1006.2017.30.5.2
Filipic S, Elek M, Nikolic K, Agbaba D (2015) Quantitative structure-retention relationship modeling of the retention behavior of guanidine and imidazoline derivatives in reversed-phase thin-layer chromatography. J Planar Chromatogr - Mod TLC 28:119–125. https://doi.org/10.1556/jpc.28.2015.2.6
Shenger M, Filipic S, Nikolic K, Agbaba D (2014) Estimation of lipophilicity and retention behavior of some alpha adrenergic and imidazoline receptor ligands using RP-TLC. J Liq Chromatogr Relat Technol 37:2829–2845. https://doi.org/10.1080/10739149.2014.906880
Kaliszan R (1999) Chromatography and capillary electrophoresis in modelling the basic processes of drug action. Trends Anal Chem 18:400–410. https://doi.org/10.1016/S0165-9936(99)00120-X
Eríc S, Pavlović M, Popović G, Agbaba D (2007) Study of retention parameters obtained in RP-TLC system and their application on QSAR/QSPR of some alpha adrenergic and imidazoline receptor ligands. J Chromatogr Sci 45:140–145. https://doi.org/10.1093/chromsci/45.3.140
Sobańska AW (2021) Evaluation of drug-likeness and ADME properties of sunscreens and preservatives using reversed-phase thin layer chromatographic retention data and calculated descriptors. J Pharm Biomed Anal 201:114126. https://doi.org/10.1016/j.jpba.2021.114126
Article CAS PubMed Google Scholar
Sobańska AW, Robertson J, Brzezińska E (2021) Application of RP-18 TLC retention data to the prediction of the transdermal absorption of drugs. Pharmaceuticals 14:147. https://doi.org/10.3390/ph14020147
Article CAS PubMed PubMed Central Google Scholar
Obradovic D, Jovanovic D, Pesic S, Tomic J, Oljacic S, Nikolic K, Agbaba D (2019) Analysis of the retention behavior of selected antiarrhythmics by means of thin-layer chromatography. J Liq Chromatogr Relat Technol 42:317–323. https://doi.org/10.1080/10826076.2019.1585613
Kaliszan R (2007) QSRR: quantitative structure-(chromatographic) retention relationships. Chem Rev 107:3212–3246. https://doi.org/10.1021/cr068412z
Article CAS PubMed Google Scholar
Abraham MH, Poole CF, Poole SK (1996) Solute effects on reversed-phase thin-layer chromatography a linear free energy relationship analysis. J Chromatogr A 749:201–209. https://doi.org/10.1016/0021-9673(96)00373-1
Abraham MH, Ibrahim A, Zissimos AM (2004) Determination of sets of solute descriptors from chromatographic measurements. J Chromatogr A 1037:29–47. https://doi.org/10.1016/j.chroma.2003.12.004
Article CAS PubMed Google Scholar
Vitha M, Carr PW (2006) The chemical interpretation and practice of linear solvation energy relationships in chromatography. J Chromatogr A 1126:143–194. https://doi.org/10.1016/j.chroma.2006.06.074
Article CAS PubMed Google Scholar
Filipic S, Ruzic D, Vucicevic J, Nikolic K, Agbaba D (2016) Quantitative structure-retention relationship of selected imidazoline derivatives on α1-acid glycoprotein column. J Pharm Biomed Anal 127:101–111. https://doi.org/10.1016/j.jpba.2016.02.053
Article CAS PubMed Google Scholar
Stewart JJP (1989) Optimization of parameters for semiempirical methods I. Method. J Comput Chem 10:209–220. https://doi.org/10.1002/jcc.540100208
Stewart JJP (1989) Optimization of parameters for semiempirical methods II. Applications. J Comput Chem 10:221–264. https://doi.org/10.1002/jcc.540100209
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09, Revision D.01. Gaussian Inc, Wallingford
CambridgeSoft, Corporation (2013) ChemBio3D Ultra, version 13.0. Cambridge.
Roothan CCJ (1951) New developments in molecular orbital theory. Rev Mod Phys 23:69–89. https://doi.org/10.1103/RevModPhys.23.69
<http://www.acdlabs.com/resources/ilab//http://www.simulations-plus.com//>.
Umetrics AB, SIMCA P+ program, version 12.0.0.0, Umeå, May 20, 2008, www.umetrics.com.
Eriksson L, Johansson E, Kettaneh-Wold N, Trygg J, Wikstrom C, Wol S (2001) Multi-and megavariate data analysis. Basic principles and applications I, 2nd edn. Umetrics Academy, Umeå.
STATISTICA Neural Networks 4.0, StatSoft, Inc., Tulsa, OK, 1998.
Ojha PK, Mitra I, Das RN, Roy K (2011) Further exploring rm2 metrics for validation of QSPR models data set. Chemometr Intell Lab Syst 107:194–205. https://doi.org/10.1016/j.chemolab.2011.03.011
Wold S, Johansson E, Cocchi M (1993) PLS: partial least squares projections to latent structures. In: Kubinyi H (ed) 3D QSAR in drug design, theory, methods, and applications. ESCOM Science Publishers, Leiden, pp 523–550
Golbraikh A, Tropsha A (2002) Beware of q2! J Mol Graph Modell 20:269–276. https://doi.org/10.1016/S1093-3263(01)00123-1
Tropsha A (2010) Best practices for QSAR model development, validation and exploitation. Mol Inform 29:476–488. https://doi.org/10.1002/minf.201000061
Article CAS PubMed Google Scholar
Ojha PK, Roy K (2011) Comparative QSARs for antimalarial endochins: importance of descriptor thinning and noise reduction prior to feature selection. Chemometr Intell Lab Syst 109:146–161. https://doi.org/10.1016/j.chemolab.2011.08.007
Tan LC, Carr PW (1998) Study of retention in reversed-phase liquid chromatography using linear solvation energy relationships: II. The mobile phase J Chromatogr A 799:1–19. https://doi.org/10.1016/S0021-9673(97)01054-6
Sobańska AW, Wanat K, Brzezińska E (2019) Prediction of the blood-brain barrier permeability using RP-18 thin layer chromatography. Open Chem 17:43–56. https://doi.org/10.1515/chem-2019-0005
Wanat K, Michalak K, Brzezińska E (2024) Log BB prediction models using TLC and HPLC retention values as protein affinity data. Pharmaceutics 16(12):1534. https://doi.org/10.3390/pharmaceutics16121534
Article CAS PubMed PubMed Central Google Scholar
Rageh AH, Atia NN, Abdel-Rahman HM (2018) Application of salting-out thin layer chromatography in computational prediction of minimum inhibitory concentration and blood-brain barrier penetration of some selected fluoroquinolones. J Pharm Biomed Anal 159:363–373. https://doi.org/10.1016/j.jpba.2018.07.010
Comments (0)