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Predicting anionic surfactant toxicity to Daphnia magna in aquatic environment: a green approach for evaluation of EC50 values
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Predicting anionic surfactant toxicity to Daphnia magna in aquatic environment: a green approach for evaluation of EC50 values
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Journal Article
Predicting anionic surfactant toxicity to Daphnia magna in aquatic environment: a green approach for evaluation of EC50 values
2021
Overview
The median effective concentration (EC
50
) is the concentration of a substance expected to produce a specific effect in 50% of the populations with a certain density under defined conditions. This parameter is expressed as an acute toxicity and is obtained via chemical toxicity testing. But, the laboratory work is time-consuming, expensive, and not eco-friendly. Therefore, to predict EC
50
for new anionic surfactants, a quantitative structure-activity relationship (QSAR) tool was studied for modeling the EC
50
of anionic surfactants on
Daphnia magna
based on the molecular descriptors. The best model (
R
2
= 0.901 and
F
= 118.077,
p
<0.01) included 3 variables of the number of carbons, hydrogens, and the octanol-water partition coefficient logarithm. The main contribution to the toxicity was the octanol-water partition coefficient logarithm descriptor that had a negative effect on the toxicity of surfactants. The QSAR approach exhibited good results in predicting anionic surfactants EC
50
, which allows the building of a simple, valid, and interpretable model that can be utilized as potential tools for rapidly predicting the lnEC50 of new or untested anionic surfactants to
Daphnia magna
.
Publisher
Springer Berlin Heidelberg,Springer Nature B.V
