uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Towards Global QSAR Model Building for Acute Toxicity: Munro Database Case Study
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
Show others and affiliations
2014 (English)In: International Journal of Molecular Sciences, ISSN 1422-0067, E-ISSN 1422-0067, Vol. 15, no 10, 18162-18174 p.Article in journal (Refereed) Published
Abstract [en]

A series of 436 Munro database chemicals were studied with respect to their corresponding experimental LD50 values to investigate the possibility of establishing a global QSAR model for acute toxicity. Dragon molecular descriptors were used for the QSAR model development and genetic algorithms were used to select descriptors better correlated with toxicity data. Toxic values were discretized in a qualitative class on the basis of the Globally Harmonized Scheme: the 436 chemicals were divided into 3 classes based on their experimental LD50 values: highly toxic, intermediate toxic and low to non-toxic. The k-nearest neighbor (k-NN) classification method was calibrated on 25 molecular descriptors and gave a non-error rate (NER) equal to 0.66 and 0.57 for internal and external prediction sets, respectively. Even if the classification performances are not optimal, the subsequent analysis of the selected descriptors and their relationship with toxicity levels constitute a step towards the development of a global QSAR model for acute toxicity.

Place, publisher, year, edition, pages
2014. Vol. 15, no 10, 18162-18174 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-239595DOI: 10.3390/ijms151018162ISI: 000344457200032PubMedID: 25302621OAI: oai:DiVA.org:uu-239595DiVA: diva2:775080
Available from: 2014-12-30 Created: 2014-12-29 Last updated: 2017-12-05Bibliographically approved

Open Access in DiVA

fulltext(870 kB)191 downloads
File information
File name FULLTEXT01.pdfFile size 870 kBChecksum SHA-512
eda387a9f6d8421456c269a2f77fd7e109edcca0af58de654ee761548d4c6928fc508a476a721561697468d9070de98638c5e688b83c09cabaa09306da0e814e
Type fulltextMimetype application/pdf

Other links

Publisher's full textPubMed
By organisation
Department of Chemistry - BMC
In the same journal
International Journal of Molecular Sciences
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
Total: 191 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 431 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf