Evaluation of empirical versus non-empirical descriptors.

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Standard

Evaluation of empirical versus non-empirical descriptors. / Thomsen, Marianne; Carlsen, Lars.

I: SAR and QSAR in Environmental Research, Bind 13, Nr. 5, 2002, s. 525-540.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Thomsen, M & Carlsen, L 2002, 'Evaluation of empirical versus non-empirical descriptors.', SAR and QSAR in Environmental Research, bind 13, nr. 5, s. 525-540. https://doi.org/10.1080/10629360290023359

APA

Thomsen, M., & Carlsen, L. (2002). Evaluation of empirical versus non-empirical descriptors. SAR and QSAR in Environmental Research, 13(5), 525-540. https://doi.org/10.1080/10629360290023359

Vancouver

Thomsen M, Carlsen L. Evaluation of empirical versus non-empirical descriptors. SAR and QSAR in Environmental Research. 2002;13(5):525-540. https://doi.org/10.1080/10629360290023359

Author

Thomsen, Marianne ; Carlsen, Lars. / Evaluation of empirical versus non-empirical descriptors. I: SAR and QSAR in Environmental Research. 2002 ; Bind 13, Nr. 5. s. 525-540.

Bibtex

@article{df9825d44b554d69b399dc4533a1c863,
title = "Evaluation of empirical versus non-empirical descriptors.",
abstract = "In this case study, based on the notorious PCBs, the performance of selected empirical (EM) versus non-empirical and quantum chemical (NEM-QC) descriptors in multivariate QSARs have been evaluated. The informational content of the EM descriptors has been evaluated with respect to the physical understandable NEM-QC descriptors. Models for estimating key parameters for risk assessment have been developed, based on two-dimensional EM and three-dimensional NEM-QC descriptors, respectively. In spite of the simplicity of the two-dimensional descriptors, no evidence of lower predictive ability of the EM descriptors compared to the NEM-QC descriptors was observed. Homogeneity of variance within and between experimental methods, species and PCB congeners has been analysed, disclosing the importance for the need for handling uncertainty aspects of the results obtained by different laboratories and methods. The latter appears crucial for the model developments when using data from more than one source.",
author = "Marianne Thomsen and Lars Carlsen",
year = "2002",
doi = "10.1080/10629360290023359",
language = "English",
volume = "13",
pages = "525--540",
journal = "SAR and QSAR in Environmental Research",
issn = "1062-936X",
publisher = "Taylor & Francis",
number = "5",

}

RIS

TY - JOUR

T1 - Evaluation of empirical versus non-empirical descriptors.

AU - Thomsen, Marianne

AU - Carlsen, Lars

PY - 2002

Y1 - 2002

N2 - In this case study, based on the notorious PCBs, the performance of selected empirical (EM) versus non-empirical and quantum chemical (NEM-QC) descriptors in multivariate QSARs have been evaluated. The informational content of the EM descriptors has been evaluated with respect to the physical understandable NEM-QC descriptors. Models for estimating key parameters for risk assessment have been developed, based on two-dimensional EM and three-dimensional NEM-QC descriptors, respectively. In spite of the simplicity of the two-dimensional descriptors, no evidence of lower predictive ability of the EM descriptors compared to the NEM-QC descriptors was observed. Homogeneity of variance within and between experimental methods, species and PCB congeners has been analysed, disclosing the importance for the need for handling uncertainty aspects of the results obtained by different laboratories and methods. The latter appears crucial for the model developments when using data from more than one source.

AB - In this case study, based on the notorious PCBs, the performance of selected empirical (EM) versus non-empirical and quantum chemical (NEM-QC) descriptors in multivariate QSARs have been evaluated. The informational content of the EM descriptors has been evaluated with respect to the physical understandable NEM-QC descriptors. Models for estimating key parameters for risk assessment have been developed, based on two-dimensional EM and three-dimensional NEM-QC descriptors, respectively. In spite of the simplicity of the two-dimensional descriptors, no evidence of lower predictive ability of the EM descriptors compared to the NEM-QC descriptors was observed. Homogeneity of variance within and between experimental methods, species and PCB congeners has been analysed, disclosing the importance for the need for handling uncertainty aspects of the results obtained by different laboratories and methods. The latter appears crucial for the model developments when using data from more than one source.

U2 - 10.1080/10629360290023359

DO - 10.1080/10629360290023359

M3 - Journal article

C2 - 12442769

AN - SCOPUS:0036635999

VL - 13

SP - 525

EP - 540

JO - SAR and QSAR in Environmental Research

JF - SAR and QSAR in Environmental Research

SN - 1062-936X

IS - 5

ER -

ID: 303175310