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KMID : 0893319990140010045
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Journal of Environmental Toxicology
1999 Volume.14 No. 1 p.45 ~ p.54
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A Study on the Correlationship among QSAR Parameters and Toxicity Data of Amine- and Nitrocompounds
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Kim Jae-Hyoun
Kim Ae-Kyung
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Abstract
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Quantitative strucrure-activity relationships between the toxicity (LD50/) and molecular properties of amine and nitro compounds were tested. The all 19 compounds showed low correlations below 0.500 to their LD50/ values. When amine or nitro compounds were taken separately, the correlation between the calculated chemphysico parameters and LD50/ were also poor (r=0.4911, 3967 repectively). The overall relationships among the QSAR parameters were investigated. Molecular weight shows a high correlation with total surface area (r=0.9287); 0.9090 for zero-order connectivity and second-order connectivity : 0.8784 for bioconcentration factor and second-order connectivity. When amine compounds were taken to perform the statistical treatment, the relationships between parameters were as follows: 0.8436 for volume-negentropy; 0.8925 for volume-bioconcentration factor; 0.9929 for zero-order connectivity-Kow; zero-order connectivity-bioconcentration factor; 0.9141 for zero-order connectivity-solubility; 0.9718 for solubility-bioconcentration factor; 0.9894 for solubility-bioconcentration factor and 0.9319 for Kow-bioconcentration factor. On the other hand, nitro compounds showed different relationships as follows: 0.8952 for volume-I/O character; 0.9520 for volume-total surface area: 0.9351 for volume-molecular weight; 0.9351 for volume-MW; 0.9961 for Kow-Koc; 0.8455 for Kow-bioconcentration factor; 0.8879 for Koc-bioconcentration factor; 0.9987 for MW-total surface area respectively.
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