Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs

Jingwen Chen; Xie Quan; K. W. Schramm; Antonius Kettrup; Fenglin Yang

doi:10.1016/S0045-6535(00)00554-3

Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs

Jingwen Chen, Xie Quan, K. W. Schramm, Antonius Kettrup, Fenglin Yang

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

Abstract

By the use of partial least squares (PLS) method and 27 quantum chemical descriptors computed by PM3 Hamiltonian, a statistically significant QSPR were obtained for direct photolysis quantum yields (Y) of selected Polychlorinated dibenzo-p-dioxins (PCDDs). The QSPR can be used for prediction. The direct photolysis quantum yields of the PCDDs are dependent on the number of chlorine atoms bonded with the parent structures, the character of the carbon-oxygen bonds, and molecular polarity. Increasing bulkness and polarity of PCDDs lead to decrease of log Y values. Increasing the frontier molecular orbital energies (E_lumo and E_homo) and heat of formation (HOF) values leads to increase of log Y values.

Original language	English
Pages (from-to)	151-159
Number of pages	9
Journal	Chemosphere
Volume	45
Issue number	2
DOIs	https://doi.org/10.1016/S0045-6535(00)00554-3
State	Published - 2001
Externally published	Yes

Keywords

PCDDs
PLS
Photolysis
QSPR
Quantum chemical descriptors
Water-acetonitrile

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10.1016/S0045-6535(00)00554-3

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@article{95de9289232a47088b9b11ac42333ddf,

title = "Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs",

abstract = "By the use of partial least squares (PLS) method and 27 quantum chemical descriptors computed by PM3 Hamiltonian, a statistically significant QSPR were obtained for direct photolysis quantum yields (Y) of selected Polychlorinated dibenzo-p-dioxins (PCDDs). The QSPR can be used for prediction. The direct photolysis quantum yields of the PCDDs are dependent on the number of chlorine atoms bonded with the parent structures, the character of the carbon-oxygen bonds, and molecular polarity. Increasing bulkness and polarity of PCDDs lead to decrease of log Y values. Increasing the frontier molecular orbital energies (Elumo and Ehomo) and heat of formation (HOF) values leads to increase of log Y values.",

keywords = "PCDDs, PLS, Photolysis, QSPR, Quantum chemical descriptors, Water-acetonitrile",

author = "Jingwen Chen and Xie Quan and Schramm, {K. W.} and Antonius Kettrup and Fenglin Yang",

note = "Funding Information: The study was supported by the Teaching and Research Award Program for Outstanding Young Teachers in Higher Education Institutions of MOE (TRAPOYT), P.R. China, the National Natural Science Foundation of P.R. China (No. 29807001, 29977003), and the State Key Laboratory of Freshwater Ecology and Biotechnology, P.R. China, the State Key Laboratory of Pollution Control and Resources Reuse (NK9801) (located in Nanjing University), P.R. China. These financial supports are greatly acknowledged. The research results were attained with the assistance of the Alexander von Humboldt (AvH) Foundation. The AvH foundation is greatly acknowledged.",

year = "2001",

doi = "10.1016/S0045-6535(00)00554-3",

language = "English",

volume = "45",

pages = "151--159",

journal = "Chemosphere",

issn = "0045-6535",

publisher = "Elsevier Ltd.",

number = "2",

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T1 - Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs

AU - Chen, Jingwen

AU - Quan, Xie

AU - Schramm, K. W.

AU - Kettrup, Antonius

AU - Yang, Fenglin

N1 - Funding Information: The study was supported by the Teaching and Research Award Program for Outstanding Young Teachers in Higher Education Institutions of MOE (TRAPOYT), P.R. China, the National Natural Science Foundation of P.R. China (No. 29807001, 29977003), and the State Key Laboratory of Freshwater Ecology and Biotechnology, P.R. China, the State Key Laboratory of Pollution Control and Resources Reuse (NK9801) (located in Nanjing University), P.R. China. These financial supports are greatly acknowledged. The research results were attained with the assistance of the Alexander von Humboldt (AvH) Foundation. The AvH foundation is greatly acknowledged.

PY - 2001

Y1 - 2001

N2 - By the use of partial least squares (PLS) method and 27 quantum chemical descriptors computed by PM3 Hamiltonian, a statistically significant QSPR were obtained for direct photolysis quantum yields (Y) of selected Polychlorinated dibenzo-p-dioxins (PCDDs). The QSPR can be used for prediction. The direct photolysis quantum yields of the PCDDs are dependent on the number of chlorine atoms bonded with the parent structures, the character of the carbon-oxygen bonds, and molecular polarity. Increasing bulkness and polarity of PCDDs lead to decrease of log Y values. Increasing the frontier molecular orbital energies (Elumo and Ehomo) and heat of formation (HOF) values leads to increase of log Y values.

AB - By the use of partial least squares (PLS) method and 27 quantum chemical descriptors computed by PM3 Hamiltonian, a statistically significant QSPR were obtained for direct photolysis quantum yields (Y) of selected Polychlorinated dibenzo-p-dioxins (PCDDs). The QSPR can be used for prediction. The direct photolysis quantum yields of the PCDDs are dependent on the number of chlorine atoms bonded with the parent structures, the character of the carbon-oxygen bonds, and molecular polarity. Increasing bulkness and polarity of PCDDs lead to decrease of log Y values. Increasing the frontier molecular orbital energies (Elumo and Ehomo) and heat of formation (HOF) values leads to increase of log Y values.

KW - PCDDs

KW - PLS

KW - Photolysis

KW - QSPR

KW - Quantum chemical descriptors

KW - Water-acetonitrile

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U2 - 10.1016/S0045-6535(00)00554-3

DO - 10.1016/S0045-6535(00)00554-3

M3 - Article

C2 - 11572607

AN - SCOPUS:0034842933

SN - 0045-6535

VL - 45

SP - 151

EP - 159

JO - Chemosphere

JF - Chemosphere

IS - 2

ER -

Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs

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