Development of quantitative structure activity relationships in toxicity prediction of complex mixtures
Abstract
Aim: To predict the toxicity of mixtures of halogenated benzenes (narcotics).
Methods: Acute toxicity test of single chemicals and mixtures was performed using Photobacterium phosphoreum. Partition coefficients of mixtures were calculated by a special equation. Quantitative structure-activity relationship (QSAR) studies were carried out based on results of toxicity tests, n-octanol/water partition coefficient (Kow), and partition coefficient of mixtures (Kmix).
Results: 1) There was a good relationship between toxicity and lgKow for single compounds. 2) QSAR analysis showed a perfect correlation between the calculated Kmix and the mixture toxicity for binary mixtures. 3) Using the QSAR model of binary mixtures, the toxicity of other related mixtures containing different composition and fraction was predicted very well.
Conclusion: The toxicity of halogenated benzene mixtures (narcotics) was predicted by QSAR. This kind of study is helpful for assessing the toxicity of narcotic mixtures.
Keywords:
Methods: Acute toxicity test of single chemicals and mixtures was performed using Photobacterium phosphoreum. Partition coefficients of mixtures were calculated by a special equation. Quantitative structure-activity relationship (QSAR) studies were carried out based on results of toxicity tests, n-octanol/water partition coefficient (Kow), and partition coefficient of mixtures (Kmix).
Results: 1) There was a good relationship between toxicity and lgKow for single compounds. 2) QSAR analysis showed a perfect correlation between the calculated Kmix and the mixture toxicity for binary mixtures. 3) Using the QSAR model of binary mixtures, the toxicity of other related mixtures containing different composition and fraction was predicted very well.
Conclusion: The toxicity of halogenated benzene mixtures (narcotics) was predicted by QSAR. This kind of study is helpful for assessing the toxicity of narcotic mixtures.