Quantitative Structure-Retention Relationship (QSRR) study for predicting gas chromatographic retention times for some stationary phases

被引：8

作者：

Beteringhe, Adrian ^{[1
]}

Radutiu, Ana C. ^{[1
]}

Culita, Daniela C. ^{[1
]}

Mischie, Alice ^{[1
]}

Spafiu, Florica ^{[1
]}

机构：

[1] Romanian Acad, Inst Phys Chem Ilie Murgulescu, Bucharest 060021, Romania

来源：

QSAR & COMBINATORIAL SCIENCE | 2008年 / 27卷 / 08期

关键词：

D O I：

10.1002/qsar.200730097

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

A QSPR study was realized in order to predict the Retention Times (RT) determined from interaction between two types of solutes (alcohols and esters) and six Stationary Phases (SPs), five of them specials (la-e) and a classical one (OV-25), by correlating the adjusted RTs, t'(R) determined for each SPs at temperature between 70 and 140 degrees C with the values of molecular descriptors implemented in CODESSA program. New topological indices R-AF (for alcohols) and Delta(A) (for esters) derived from local invariants of chemical graphs of alcohols and esters determine an increase in predictive power of models where these descriptors have been used.

引用

页码：996 / 1005

页数：10

共 61 条

[1] Balaban A.T., 1976, CHEM APPL GRAPH THEO
[2] Balaban AT, 2000, QSPR/QSAR STUDIES BY MOLECULAR DESCRIPTORS, P1
[3] BALABAN AT, 2000, ENCY ANAL CHEM, V8, P7288
[4] CHARACTERIZATION OF GLASS, QUARTZ, AND FUSED-SILICA CAPILLARY COLUMN SURFACES FROM CONTACT-ANGLE MEASUREMENTS
BARTLE, KD
WRIGHT, BW
LEE, ML
[J]. CHROMATOGRAPHIA, 1981, 14 (07) : 387 - 397
[5] Barysz M., 1983, CHEM APPL TOPOLOGY G, P222
[6] Topological indices: Their nature and mutual relatedness
Basak, SC
Balaban, AT
Grunwald, GD
Gute, BD
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2000, 40 (04): : 891 - 898
[7] COMPARATIVE-STUDY OF LIPOPHILICITY VERSUS TOPOLOGICAL MOLECULAR DESCRIPTORS IN BIOLOGICAL CORRELATIONS
BASAK, SC
HARRISS, DK
MAGNUSON, VR
[J]. JOURNAL OF PHARMACEUTICAL SCIENCES, 1984, 73 (04) : 429 - 437
[8] QSAR study for diarylguanidines, noncompetitive NMDA receptor antagonists.: A new topological index AAd derived from local invariants of the chemical graphs of diarylguanidines
Beteringhe, Adrian
Filip, Petru
Tarko, Laszlo
[J]. ARKIVOC, 2005, : 45 - 62
[9] Bonchev D., 1983, INFORM THEORETIC IND
[10] PREDICTION OF GAS-CHROMATOGRAPHIC RETENTION INDEXES WITH TOPOLOGICAL, PHYSICOCHEMICAL, AND QUANTUM CHEMICAL-PARAMETERS
BUYDENS, L
MASSART, DL
GEERLINGS, P
[J]. ANALYTICAL CHEMISTRY, 1983, 55 (04) : 738 - 744

← 1 2 3 4 5 6 7 →