Identification of Less Harmful Pesticides against Honey Bees: Shape-Based Similarity Analysis †
Abstract
:1. Introduction
2. Methods
3. Results and Discussion
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Thiacloprid | Acetamiprid | I | II | III | IV | ||
---|---|---|---|---|---|---|---|
Molecule properties: | MW | 252.73 | 222.679 | 195.653 | 225.679 | 288.681 | 263.772 |
LogP | 2.12088 | 2.06628 | 1.5789 | 0.6652 | 2.2428 | 2.7338 | |
#RBN | 2 | 2 | 2 | 3 | 5 | 2 | |
#Acceptors | 4 | 3 | 3 | 4 | 4 | 3 | |
#Donors | 0 | 0 | 0 | 1 | 0 | 0 | |
Surface Area | 102.944 | 93.827 | 82.063 | 93.244 | 113.179 | 113.057 | |
Toxicity | Max. tolerated dose (human) MRTD (log mg/kg/day) | 0.488 | 0.766 | 0.555 | 0.1 | 0.304 | 0.192 |
hERG I inhibitor | No | No | No | No | No | No | |
hERG II inhibitor | No | No | No | No | No | No | |
Oral Rat Acute Toxicity (LD50) | 3.085 | 2.906 | 2.675 | 2.793 | 2.969 | 2.864 | |
Oral Rat Chronic Toxicity (LOAEL) (log mg/kg_bw/day) | 0.699 | 0.795 | 0.904 | 1.186 | 1.567 | 0.877 | |
Hepatotoxicity | Yes | Yes | Yes | Yes | No | Yes | |
Skin Sensitization | No | No | Yes | No | No | No | |
T. Pyriformis toxicity pIGC50 (log ug/L) | 1.132 | 0.986 | 0.869 | 0.026 | 0.807 | 1.025 | |
Minnow toxicity LC50 (log mM) | 1.441 | 1.566 | 2.072 | 2.601 | 1.892 | 1.568 | |
Distribution | VDss (human) (LogL/kg) | −0.134 | −0.217 | 0.161 | 0.749 | −0.074 | 0.475 |
Fraction unbound (human) | 0.486 | 0.507 | 0.576 | 0.897 | 0.507 | 0.444 | |
BBB permeability (log BB) | 0.114 | 0.132 | 0.192 | −0.264 | 0.289 | 0.593 | |
CNS permeability (logPS) | −2.922 | −2.867 | −3.199 | −3.442 | −3.688 | −3.475 | |
Excretion | Total Clearance (log mL/min/kg) | 0.201 | 0.193 | 0.489 | 0.9 | 0.484 | 0.203 |
Renal OCT2 substrate | No | No | No | No | No | No |
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Crisan, L.; Borota, A.; Funar-Timofei, S.; Bora, A. Identification of Less Harmful Pesticides against Honey Bees: Shape-Based Similarity Analysis. Chem. Proc. 2021, 3, 22. https://doi.org/10.3390/ecsoc-24-08342
Crisan L, Borota A, Funar-Timofei S, Bora A. Identification of Less Harmful Pesticides against Honey Bees: Shape-Based Similarity Analysis. Chemistry Proceedings. 2021; 3(1):22. https://doi.org/10.3390/ecsoc-24-08342
Chicago/Turabian StyleCrisan, Luminita, Ana Borota, Simona Funar-Timofei, and Alina Bora. 2021. "Identification of Less Harmful Pesticides against Honey Bees: Shape-Based Similarity Analysis" Chemistry Proceedings 3, no. 1: 22. https://doi.org/10.3390/ecsoc-24-08342