Computer assisted determination of the biological activity of polychlorinated biphenyls using gas chromatographic retention indices as molecular descriptors
✍ Scribed by Steven A. Klappa; George R. Long
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 457 KB
- Volume
- 259
- Category
- Article
- ISSN
- 0003-2670
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✦ Synopsis
Gas chromatographlc retention mdlces of polychlonnated blphenyls (PCBs) on several different chromatographlc columns are used as molecular descriptors to predict the toxlclty of PCBs Prmclpal component and dlscrlmmant analysis are performed on the retention mdex data to classify a leammg set of 27 PCB molecules of known toxlclty It was found that 25 of 27 PCBs were correctly classdIed using thrs method The errors m classlficatlon are presumed to be a result of the varymg degrees of toxxlty of the PCB molecules Further calculations usmg a set of 114 PCB congeners gave slmdar results The predlctlons followed quahtatlve structure-activity relatlonshlps known for PCBs