Prediction of Rat Oral LD50 From Daphnia Magna LC50 and Chemical Structure

Toxicity Assessment of 16 Inorganic Environmental Pollutants by Six Bioassays

“…For mammalian and especially for human species, the toxicity of xenobiotics is experimentally determined on laboratory animals (rat, mouse, etc.) and sometimes, mathematically extrapolated from the QSAR (Stark et al, 1986;Enslein et al, 1987;Nirmalakhandan and Speece, 1988;Devillers et al, 1985;Devillers and Chambon, 1989;Nendza et al, 1990;Phillips et al, 1990;Munkittrick and Power, 1991;Okkerman et al, 1991;Kaiser and Esterby, 1991;Fort, 1992;Shrivastava et al, 1992;Kaiser et al, 1994). Moreover, for environmental pollutants (such as those tested in this study), the most used assays are the lethality assay performed on fish (Brachydanio rerio, Pimephales promelas, etc.)…”

“…Moreover, some studies have tried to correlate the results obtained with nonaquatic models to those obtained with aquatic models: rat or mouse vs fish (Janardan et al, 1984; Kaiser and Esterby, 1991), daphnia (Enslein et al, 1987;Khangarot and Ray, 1988), or bacteria (Photobacterium phosphoreum) (Benson and Stackhouse, 1986;Fort, 1992;Kaiser and Esterby, 1991;Kaiser et al, 1994). The most significant relationships are observed between, on the one hand, the in vitro assays performed on fish or mouse established cell lines and, on the other hand, the lethality tests performed, respectively, on the fish or the mouse (Hulme et al, 1987).…”

Use of Computers in Toxicology and Chemical Design

“…Beginning in the late 1970s, Enslein and co-workers (2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14) conducted a major effort to relate the biological properties of molecules to their structure. Their methodology, which is summarized in Figure 1, was based upon a statistical analysis of a large dataset using stepwise regression techniques to establish a relationship between various structural features and the toxicity data.…”

“…It is reasonable to expect some sort of correlation and, provided the appropriate structural features are examined, a useful regression equation should be obtained. The method was studied for its utility in the prediction of chronic toxicity, expressed as carcinogenicity (3)(4)(5)7), mutagenicity (8), teratogenicity (9), skin irritation (10,11) and biodegradability (14). In the case of carcinogenicity, a retrospective examination of the carcinogenic potential of chemicals classified by the International Agency for Research in Cancer (IARC) was carried out (2).…”

Applications of computers to toxicological research

“…Adjusted accuracy 96/91 = 94.5% (excludes indeterminates). daphnia magna 48-h EC50 values (32,33), and aerobic biodegradability (34).…”