Abstract:
:Antibiotics and pesticides may exist as a mixture in real environment. The combined effect of mixture can either be additive or non-additive (synergism and antagonism). However, no effective predictive approach exists on predicting the synergistic and antagonistic toxicities of mixtures. In this study, we developed a quantitative structure-activity relationship (QSAR) model for the toxicities (half effect concentration, EC50) of 45 binary and multi-component mixtures composed of two antibiotics and four pesticides. The acute toxicities of single compound and mixtures toward Aliivibrio fischeri were tested. A genetic algorithm was used to obtain the optimized model with three theoretical descriptors. Various internal and external validation techniques indicated that the coefficient of determination of 0.9366 and root mean square error of 0.1345 for the QSAR model predicted that 45 mixture toxicities presented additive, synergistic, and antagonistic effects. Compared with the traditional concentration additive and independent action models, the QSAR model exhibited an advantage in predicting mixture toxicity. Thus, the presented approach may be able to fill the gaps in predicting non-additive toxicities of binary and multi-component mixtures.
journal_name
Chemospherejournal_title
Chemosphereauthors
Qin LT,Chen YH,Zhang X,Mo LY,Zeng HH,Liang YPdoi
10.1016/j.chemosphere.2018.01.142subject
Has Abstractpub_date
2018-05-01 00:00:00pages
122-129eissn
0045-6535issn
1879-1298pii
S0045-6535(18)30159-0journal_volume
198pub_type
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