Absorption Of Pesticides Research Articles

Identification of Pesticide-Saturated Soil Using Near-Surface Geophysics Method

Harmful substances deposited in the soil can disrupt soil functions, leading to environmental pollution and harm. Pesticides are one example of these harmful substances. Absorption of pesticides into the soil can lead to infertility and negatively impact overall soil health. Therefore, a study was conducted to identify pesticide-saturated soil near the surface and map the soil health conditions around Situ Cisanti. The research utilized geoelectric methods and collected soil and water samples from the inlet (a) and outlet (b) areas of Situ Cisanti. After conducting measurements around Situ Cisanti, the data collected include soil resistivity, ranging from 0.483 to 2.04 Ωm (a) and 658 to 2787 Ωm (b). Soil pH levels were 8.9 - 9.0 (a) and 8.9 (b). Soil Electrical Conductivity (EC) and Total Dissolved Solids (TDS) measured 250 - 280 μs and 194 - 207 ppm (a), and 240 μs and 178 ppm (b). Water pH was 7.7 (a) and 8.7 - 9.1 (b). Water EC and TDS were 100 μs and 83 ppm (a), and 80 - 180 μs and 65 - 94 ppm (b). The results indicated higher pesticide contamination in the outlet compared to the inlet, signifying potential risks to soil health.

Auto-LIA: The Automated Vision-Based Leaf Inclination Angle Measurement System Improves Monitoring of Plant Physiology.

Plant sensors are commonly used in agricultural production, landscaping, and other fields to monitor plant growth and environmental parameters. As an important basic parameter in plant monitoring, leaf inclination angle (LIA) not only influences light absorption and pesticide loss but also contributes to genetic analysis and other plant phenotypic data collection. The measurements of LIA provide a basis for crop research as well as agricultural management, such as water loss, pesticide absorption, and illumination radiation. On the one hand, existing efficient solutions, represented by light detection and ranging (LiDAR), can provide the average leaf angle distribution of a plot. On the other hand, the labor-intensive schemes represented by hand measurements can show high accuracy. However, the existing methods suffer from low automation and weak leaf-plant correlation, limiting the application of individual plant leaf phenotypes. To improve the efficiency of LIA measurement and provide the correlation between leaf and plant, we design an image-phenotype-based noninvasive and efficient optical sensor measurement system, which combines multi-processes implemented via computer vision technologies and RGB images collected by physical sensing devices. Specifically, we utilize object detection to associate leaves with plants and adopt 3-dimensional reconstruction techniques to recover the spatial information of leaves in computational space. Then, we propose a spatial continuity-based segmentation algorithm combined with a graphical operation to implement the extraction of leaf key points. Finally, we seek the connection between the computational space and the actual physical space and put forward a method of leaf transformation to realize the localization and recovery of the LIA in physical space. Overall, our solution is characterized by noninvasiveness, full-process automation, and strong leaf-plant correlation, which enables efficient measurements at low cost. In this study, we validate Auto-LIA for practicality and compare the accuracy with the best solution that is acquired with an expensive and invasive LiDAR device. Our solution demonstrates its competitiveness and usability at a much lower equipment cost, with an accuracy of only 2. 5° less than that of the widely used LiDAR. As an intelligent processing system for plant sensor signals, Auto-LIA provides fully automated measurement of LIA, improving the monitoring of plant physiological information for plant protection. We make our code and data publicly available at http://autolia.samlab.cn.

Uptake and translocation of organic pollutants in Camellia sinensis (L.): a review.

Camellia sinensis (L.) is a perennial evergreen woody plant with the potential for environmental pollution due to its unique growth environment and extended growth cycle. Pollution sources and pathways for tea plants encompass various factors, including atmospheric deposition, agricultural inputs of chemical fertilizers and pesticide, uptake from soil, and sewage irrigation. During the cultivation phase, Camellia sinensis (L.) can absorb organic pollutants through its roots and leaves. This review provides an overview of the uptake and translocation mechanisms involving the absorption of polycyclic aromatic hydrocarbons (PAHs), pesticides, anthraquinone (AQ), perchlorate, and other organic pollutants by tea plant roots. Additionally, we summarize how fresh tea leaves can be impacted by spraying pesticide and atmospheric sedimentation. In conclusion, this review highlights current research progress in understanding the pollution risks associated with Camellia sinensis (L.) and its products, emphasizing the need for further investigation and providing insights into potential future directions for research in this field.

Bidirectional Uptake, Transfer, and Transport of Dextran-Based Nanoparticles in Plants for Multidimensional Enhancement of Pesticide Utilization.

The development of effective multifunctional nano-delivery approaches for pesticide absorption remains a challenge. Here, a dextran-based pesticide delivery system (MBD) is constructed to deliver tebuconazole for multidimensionally enhancing its effective utilization on tomato plants. Spherical MBD nanoparticles are obtained through two-step esterification of dextran, followed by tebuconazole loading using the Michael addition reaction. Confocal laser scanning microscopy shows that fluorescein isothiocyanate-labeled MBD nanoparticles can be bidirectionally transported in tomato plants and a modified quick, easy, cheap, effective, rugged, and safe-HPLC approach demonstrates the capacity to carry tebuconazole to plant tissues after 24 h of root uptake and foliar spray, respectively. Additionally, MBD nanoparticles could increase the retention of tebuconazole on tomato leaves by up to nearly 2.1 times compared with the tebuconazole technical material by measuring the tebuconazole content retained on the leaves. In vitro antifungal and pot experiments show that MBD nanoparticles improve the inhibitory effect of tebuconazole against botrytis cinerea by 58.4% and the protection against tomato gray molds by 74.9% compared with commercial suspensions. Furthermore, the MBD nanoparticles do not affect the healthy growth of tomato plants. These results underline the potential for the delivery system to provide a strategy for multidimensional enhancement of pesticide efficacy.

Assessment of Apple Peel Barrier Effect to Pesticide Permeation Using Franz Diffusion Cell and QuEChERS Method Coupled with GC-MS/MS.

In this study, a new approach to pesticide permeation through the apple peel into the pulp is discussed. The tested compounds can be classified, based on mode of action, as systemic (boscalid, cyprodinil, pirimicarb, propiconazole and tebuconazole) or contact (captan, cypermethrin and fludioxonil) pesticides. The barrier effect was assessed using a Franz flow-type vertical diffusion cell system. A residue analysis was performed using a modified quick, easy, cheap, efficient, rugged and safe (QuEChERS) extraction method coupled to gas chromatography with tandem mass spectrometry (GC-MS/MS). The limits of detection (LODs) ranged between 2.6 µg kg-1 (pirimicarb) and 17 µg kg-1 (captan), with the coefficient of variability (CV) lower than 6%, while recoveries ranged from 85% (boscalid) to 112% (captan) at 0.1 and 1 mg kg-1 spiked levels. The highest peel penetration was observed for pirimicarb, captan and cyprodinil, with cumulative permeations of 90, 19 and 17 µg cm-2, respectively. The total absorption was in the range from 0.32% (tebuconazole) to 32% (pirimicarb). Only cypermethrin was not quantitatively detected in the pulp, and its use can be recommended in crop protection techniques. The obtained results indicate that molecular weight, octanol-water partition coefficient and water solubility are important parameters determining the process of pesticide absorption.

Digital mapping of pesticides bioconcentration by integrating remote sensing techniques and plant uptake model

ABSTRACT Although pesticides have been widely used worldwide to enhance crop yield and product quality, most pesticides are harmful to the environment and human health. Plants absorb pesticides mainly from air and soil. Therefore, the soil-plant pathway is essential for pesticide absorption. Bioconcentration factor (BCF) has extensively been applied to evaluate potential plant contamination by pesticides from soil. Hence, this study developed a simplified plant transpiration-based plant uptake model (PT-model) to estimate plant pesticides’ BCF from soil based on plant transpiration. Remote sensing techniques were employed to generate spatiotemporal continuous plant transpiration via evapotranspiration. Pesticide BCF mapping was achieved by integrating PT-model with Moderate Resolution Imaging Spectroradiometer (MODIS) remotely sensed data. The results were compared with a verified model driven by relative humidity and air temperature (RA-model), which has been confirmed by findings from previous studies. The estimated BCF was within the boundaries of the RA-model, indicating the simulation’s overall acceptability. In this study, the BCF temporal trend estimated by the proposed method agreed with the RA-model assimilating meteorology datasets, while the spatial distribution was partially inconsistent. Overall, the proposed method generates the spatiotemporal patterns of pesticide BCF with relatively consistent results supported by previous records and findings.

Phosphate-modified cellulose/chitosan with high drug loading for effective prevention of rice leaffolder (Cnaphalocrocis medinalis) outbreaks in fields

The continuous infestation of pests has seriously affected rice growth, yield and quality. How to reduce the use of pesticides and effectively control insect pests is a bottleneck problem. Herein, based on hydrogen bonding and electrostatic interactions, we posed a novel strategy to construct emamectin benzoate (EB) pesticide loading system using self-assembled phosphate-modified cellulose microspheres (CMP) and chitosan (CS). CMP provides more binding sites for EB loading and CS coating further enhances the carrier loading capacity up to 50.75 %, which jointly imparted pesticide photostability and pH-responsiveness. The retention capacity of EB-CMP@CS in rice growth soil reached 101.56-fold that of commercial EB, which effectively improved the absorption of pesticides during rice development. During the pest outbreak, EB-CMP@CS achieved effective pest control by increasing the pesticide content in rice stems and leaves, the control efficiency of the rice leaffolder (Cnaphalocrocis medinalis) reached 14-fold that of commercial EB, and could maintain the effective pest control effect during the booting stage of rice. Finally, EB-CMP@CS-treated paddy fields had improved yields and were free of pesticide residues in the rice grain. Therefore, EB-CMP@CS achieves effective control of rice leaffolder in paddy fields and has potential application value in green agricultural production.

Adsorption-Desorption Behavior and Pesticide Bioavailability of Biochar in Soil

Biochar is a porous carbon-rich substance generated by anoxic pyrolysis of biomass. Biochar has a high adsorption capacity for organic contaminants in water and soil environmental media due to its large specific surface area and surface physical and chemical characteristics. The effects of biochar application on the adsorption-desorption behavior and bioavailability of pesticides in soil are illustrated in this paper; biochar can strongly adsorb pesticides in soil due to its loose and porous properties, large specific surface area and surface energy, and highly aromatic structure. Residual pesticide pollutants are reduced, as is desorption hysteresis, which reduces pesticide desorption. Furthermore, the use of biochar reduced the absorption and efficacy of pesticides in soil. At the same time, it describes the present gaps in research on the influence of biochar on pesticide migration mechanisms and its application in pesticide pollution control, and it identifies the major scientific issues that need to be addressed. Finally, the potential application of biochar in pesticide pollution management is discussed.

Uptake kinetics and subcellular distribution of three classes of typical pesticides in rice plants

Food safety problems caused by pesticide residues have always been a concern for many people. In this study, we investigated the uptake, translocation and subcellular distribution of neonicotinoid insecticides, triazole fungicides, and sulfonylurea herbicides in rice plants (Oryza sativa L.). The time-dependent uptake kinetics of the three categories of pesticides with different molecular structures fit a first-order one-compartment kinetic model. The neonicotinoids (log Kow −0.66–0.8) were mainly concentrated in the leaves, and the triazoles (log Kow 3.72–4.4) were mainly concentrated in the roots. Neonicotinoid pesticides in the roots were preferentially transported across the membrane through the symplastic pathway; triazole pesticides except for triadimefon and myclobutanil preferentially passed through the symplastic pathway; and sulfonylurea pesticides (log Kow 0.034–2.89) were first transported upward through the apoplastic pathway. In the roots, neonicotinoids, triazoles, and sulfonylurea herbicides were mainly concentrated in the soluble fractions, cell wall and apoplast fractions, respectively. In addition, there was a high positive correlation between the subcellular distribution of pesticides in the roots, stems and leaves. Molecular weight and log Kow jointly affected the enrichment of triazole pesticides in the roots, stems and leaves and the transfer from stems to leaves, while water solubility and log Kow commonly affected neonicotinoids. There was a correlation between pesticide absorption and the molecular structures of pesticides. To develop pesticides with strong uptake and transport capabilities, it is necessary to consider that the electronegativity of some atoms is stronger, the sum of the topological indices of heteroatoms can be large, and the van der Waals volume increases accordingly.

Finding the Missing Property Concepts in Pesticide-Likeness.

Poor bioavailability of pesticides is one of the major bottlenecks in the development of pesticides. Applications of the concept of pesticide-likeness have been widely accepted as one of the ways to break the bottleneck. At present, the evaluation of pesticide-likeness is mainly based on absorption, distribution, metabolism, excretion, and toxicity (ADME-T) property concepts of pesticides. However, a few significant property concepts of pesticides are ignored in the research of pesticide-likeness. Herein, we summarize the current study of ADME-T and other property concepts and analyze physicochemical properties for pesticides in the last 30 years, such as Fsp3, log P, and chiral centers. On the basis of these analyses, we propose that molecular complexity and residual property concepts of pesticides should be considered in the pesticide-likeness study. We hope that this work can help pesticide researchers and students, who are less knowledgeable in the field, to assess pesticide-likeness.

Characterization of a novel pesticide transporter and P-glycoprotein orthologues in Drosophila melanogaster.

Pesticides remain one of the most effective ways of controlling agricultural and public health insects, but much is still unknown regarding how these compounds reach their targets. Specifically, the role of ABC transporters in pesticide absorption and excretion is poorly understood, especially compared to the detailed knowledge about mammalian systems. Here, we present a comprehensive characterization of pesticide transporters in the model insect Drosophila melanogaster. An RNAi screen was performed, which knocked down individual ABCs in specific epithelial tissues and examined the subsequent changes in sensitivity to the pesticides spinosad and fipronil. This implicated a novel ABC drug transporter, CG4562, in spinosad transport, but also highlighted the P-glycoprotein orthologue Mdr65 as the most impactful ABC in terms of chemoprotection. Further characterization of the P-glycoprotein family was performed via transgenic overexpression and immunolocalization, finding that Mdr49 and Mdr50 play enigmatic roles in pesticide toxicology perhaps determined by their different subcellular localizations within the midgut. Lastly, transgenic Drosophila lines expressing P-glycoprotein from the major malaria vector Anopheles gambiae were used to establish a system for in vivo characterization of this transporter in non-model insects. This study provides the basis for establishing Drosophila as a model for toxicology research on drug transporters.

Smart pH responsive system based on hybrid mesoporous silica nanoparticles for delivery of fungicide to control Fusarium crown and root rot in tomato

Mesoporous silica nanoparticles (MSNs) can promote the solubility and absorption of pesticides by plants and are widely used as a delivery system to improve the efficacy of pesticide applications. In this study, MSNs with 20 nm particle size were produced. Additionally, a water-soluble chitosan (CS) derivative, here called N-(2-Hydroxyl) propyl-3- tri-methyl-ammonium CS chloride (HTCC) was produced and used to cap the outer surface of the MSNs preloaded with the pesticide fludioxonil (Flu). The HTCC coating layers resulted in a pesticide loading efficiency of 84% on the MSNs in comparison to a loading efficiency of 20% of uncoated particles. A comparative in vitro analysis indicated that Flu@MSNs20nm-HTCC loaded with a 0.05 mg/L dose of fungicide had significant higher fungicidal activity than the same fungicide at 1 mg/L dose against F. oxysporum f. sp. radicis-lycopersici (FORL). Moreover, after an initial burst, MSNs20nm-HTCC kept releasing Flu for 21 d, compared to an activity of 7 d associated with the direct release of Flu. Greenhouse data showed that 0.1 mg/L Flu applied through MSNs20nm-HTCC is sufficient to reduce Fusarium crown and root rot disease severity to a value of less than 6% in tomato plants, without any noticeable phytotoxicity after 70 d. In comparison, 1.56 mL/L of the fungicide are required to reach a 27% disease severity level. Thus, we suggest that HTCC-decorated MSNs20nm has a great potential as a nanodelivery systems for agrochemical applications. We also suggest that this work contributes to the notion that agro-nanotechnology is a powerful, environmentally-safe and cost-effective approach for a sustainable and long term protection of plants from disease.

Potential Protective Role of Probiotic Strains of lactobacilli Against Pesticide Toxicity

Lactic acid bacteria (LAB) are commonly associated with agricultural produces like cereals, fruits, and vegetables. Probiotic lactobacilli are the potential microbes to reduce unavoidable pesticide absorption besides their ability to degrade pesticides in humans and wildlife. The present study aimed to evaluate the strains Lactobacillus plantarum Pb3, Lactobacillus acidophilus Pc1 and Lactobacillus lactis Pt4 for their antioxidant ability and tolerance to simulated gastric and intestinal juice to understand their effects against oxidative damage induced by the pesticides chlorpyriphos, imidacloprid and chlorantraniliprole. Among the three strains, L. plantarum Pb3 exhibited the highest antioxidant ability and tolerance to simulated gastric and intestinal juices, followed by L. acidophilus Pc1 and L. lactis Pt4. Intact cells possessed higher activity than cell-free extracts and cellfree supernatant. The lipid peroxidation inhibition ability of intact cells of L. plantarum Pb3 in the presence of chlorpyriphos, imidacloprid and chlorantraniliprole was 58.12%, 50.75% and 48.88% respectively, and it was 46.19% in the absence of pesticides. Hydroxyl radical scavenging abilities of intact cells of L. plantarum Pb3 in the presence of chlorpyriphos, imidacloprid, and chlorantraniliprole were 52.09%, 49.88%, and 49.15% respectively, as against 45.56% in the absence of pesticides. Under simulated gastric and intestinal juices, a 70 to 75% survival rate was recorded in L. plantarum Pb3. The antioxidant ability of LAB and the tolerance of simulated gastric and intestinal juices indicated the potential protective effects of L. plantarum Pb3 against the adverse effect of pesticides on human health.

Co-exposure to boscalid and TiO2 (E171) or SiO2 (E551) downregulates cell junction gene expression in small intestinal epithelium cellular model and increases pesticide translocation

A recent published study showed that TiO2 (E171) and SiO2 (E551), two widely used nano-enabled food additives, increased the translocation of the commonly used pesticide boscalid by 20% and 30% respectively. Such increased absorption of pesticides due to the presence of engineered nanomaterials (ENMs) in food raises health concerns for these food additives. In this companion study, mRNA expression of genes related to cell junctions in a small intestinal epithelial cellular model after exposure to simulated digestas of fasting food model (phosphate buffer) containing boscalid (150 ppm) with or without either TiO2 or SiO2 (1% w/w) were analyzed. Specific changes in cell barrier function underlying or contributing to the increased translocation of boscalid observed in the previous study were assessed. Results showed that exposure to boscalid alone has no significant effect on cell junction genes, however, co-exposure to boscalid and TiO2 significantly regulated expression of cell-matrix junction focal adhesion-related genes, e.g., downregulating Cav1 (−1.39-fold, p < 0.05), upregulating Cav3 (+ 3.30-fold, p < 0.01) and Itga4 (+ 3.30-fold, p < 0.05). Similarly, co-exposure to boscalid and SiO2 significantly downregulated multiple cell-cell junction genes, including tight junction genes (Cldn1, Cldn11, Cldn16, Cldn18, and Jam3), adherens junction genes (Notch1, Notch3, Pvrl1) and gap junction genes (Gja3 and Gjb2), as well as cell-matrix junction focal adhesion genes (Itga4, Itga6, Itga7). Together, these findings suggest that co-ingestion of boscalid with TiO2 (E171) or SiO2 (E551) could cause weakening of cell junctions and intercellular adhesion, which could result in dysregulation of paracellular transport, and presumably contributed to the previously observed increased translocation of boscalid at the presence of these ENMs. This novel finding raises health safety concerns for such popular food additives.

Size Effect of Mesoporous Silica Nanoparticles on Pesticide Loading, Release, and Delivery in Cucumber Plants

Mesoporous silica nanoparticles (MSN) are widely used as pesticide carriers to enhance their effective utilization, since it can promote the solubility and absorption of pesticides by plants. For plants, the particle size of pesticides influences their absorption and efficacy. Herein, is our research work of the size effect of MSN on the loading, release, and delivery behavior of pyraoxystrobin (Pyr) in cucumber plants. The well-ordered Pyr-loaded carbon quantum dots-MSN (Pyr@M) with sizes of 15, 100, and 200 nm were prepared. A comparative study among different particle sizes of Pyr@M was carried out on the aspects of control release performance, loading content, uptake, and transportation performance in cucumber plants. It was found that the loading content increased as the particle size increased. The nanoparticles as carriers increased the solubility of insoluble Pyr, but the nanoparticle size had no clear difference impact on the release rate. The efficiency of the cellular uptake strongly depended on the particle size. The smaller the MSN size, the easier it was to be absorbed and transmitted by cucumber plants. Compared to the free Pyr, the upward transportation rate of Pyr from Pyr@M in plant increased by 3.5 times. These findings provide new theoretical basis to design the MSN pesticide delivery system.

Macroporous open cell polyester amphigel using citric acid and PEO: Solvent absorption, thermal behavior, and slow release of pesticide

AbstractThis article describes citric acid cross‐linked amphiphilic poly(ethylene oxide) (PEO) macroporous open cell polyester amphigel, optimally synthesized using response surface methodology by applying central composite design to screen significant reaction parameters for maximizing percent water sorption. The chemical structure of the amphigel was confirmed by proton nuclear magnetic resonance (1H NMR), FT‐IR and the thermal behavior was studied using thermo‐gravimetric and DSC. Due to amphiphilic nature, the amphigels also showed high chloroform (1151.33%–1193.33%) and water (755.33%–865%) absorption capacity. Thermal analysis revealed that amphigels are less thermal stability as compared to PEO, however, the degradation process was found to be multi step. The amphigel was effectively used as a carrier for easy loading of a hydrophobic pesticide and showed a slow release of the same.

In silico prediction of dermal absorption of pesticides – an evaluation of selected models against results from in vitro testing

ABSTRACTCurrent guidance for the estimation of dermal absorption (DA) of pesticides recommends the use of default values, read-across of information between formulations and in vitro testing. While QSARs exist to estimate percutaneous absorption, their use is currently not encouraged. Therefore, the potential of publicly available models for DA estimation was investigated based on data from 564 human in vitro DA experiments on pesticides. The classic Potts Guy model, the correction of Cleek Bunge for highly lipophilic chemicals, the mechanistic model of Mitragotri, and the COSMOS model were used to estimate the permeability coefficient kp. Different approaches were explored to calculate the percentage of external dose absorbed. IH SkinPerm was examined as stand-alone model. The models generally failed to accurately predict experimental values. For 30–40% of the predictions, there was overestimation by one order of magnitude. Three models underpredicted >10% of the cases, the remaining models <5%. DA of hydrophilic substances was typically underpredicted. Overprediction was more prominent for solid preparations and suspensions. The molecular weight, irritation potential and skin thickness did not correlate with the models’ predictivity. Of the models investigated, IH SkinPerm performed best with 38% of the predictions within one order of magnitude and 2% underpredicted cases.

Evaluation of the potential of Potamogeton crispus and Myriophyllum spicatum on phytoremediation of atrazine

ABSTRACTAtrazine is one of the most frequently detected pesticides and poses a great risk to humans and the environment. In this study, the effects of two submerged macrophytes, Potamogeton crispus and Myriophyllum spicatum, on phytoremediation of atrazine were evaluated. The results showed that atrazine decayed faster in the pots where these two plants were cultivated than that of the control without the plants during the 60-day course of the experiment. Metabolite analyses of atrazine indicated that atrazine was mainly converted to diaminochlorotriazine and hydroxyatrazine. Dissipation kinetics and risk assessment of atrazine showed that atrazine was degraded rather fast in maize and generally safe for human consumption at the recommended high dosage of atrazine. The maximum permissible intake (MPI) for atrazine was calculated to be 0.23 μg/person/day for a child and 0.72 μg/person/day for an adult. However, due to the large-scale application of atrazine over the years, the atrazine residue still poses a great threat to the environment. By using submerged macrophytes M. spicatum and P. crispus, atrazine could be absorbed from the sediment, hence remediating contaminated sediment and water. This study established a protocol for evaluating submerged plants in absorption or phytoremediation of pesticides.

Applicability of in silico tools for the prediction of dermal absorption for pesticides

Based on the “Human in vitro dermal absorption datasets” published as supporting information to the revised EFSA Guidance on Dermal Absorption, in silico models for prediction of absorption across the skin have been evaluated. For this evaluation, a systematic literature search and review was performed, identifying 288 publications describing mathematical models for prediction of dermal absorption. Eleven models potentially relevant to the regulatory assessment of pesticides and which cover a range of approaches were selected for in depth evaluation. This included three mixture models taking into account physicochemical properties of the co‐formulants such as polar surface area, hydrogen bonding or octanol‐water partition coefficients. Additional data on the pesticidal active substances and information on the composition of some of the formulations covered in the dermal absorption dataset were gathered, as these were required as input parameters for the selected models. The models were implemented with settings reflecting as much as possible realistic exposure scenarios and the experimental conditions under which the measured data were obtained. As the majority of the models predicted either maximum flux or the permeation coefficient, further combination with a model achieving translation into percentage absorption was required. This was done with and without consideration of the lag time. Only one model directly predicted percentage dermal absorption, which was a spreadsheet‐based single substance model taking into consideration several skin parameters, experimental conditions, various physicochemical properties of the active substance and the type of vehicle. Statistical analysis of model predictions revealed overall low concordance with measured values, thereby limiting regulatory acceptance. Additional analysis was performed on the results of two mixture models and the above mentioned complex single substance model which showed moderate correlation between predicted and measured data. Options to improve model performance were discussed and Bayesian random effects modelling was explored to adjust predicted percentage dermal absorption to measured data as was model combination. When taking into account observed uncertainties of predictions, one of the models may provide a Tier 2 tool to estimate dermal absorption value in the absence of adequate experimental data when the predicted values are in the range of 10 to 70%. However, further work is needed to better understand the effect of co‐formulants on dermal absorption of pesticides and to improve model predicitivity.

SAR for gastro-intestinal absorption and blood-brain barrier permeation of pesticides

The CORAL software has been applied to the development of classification models for pesticides relative to two pharmacokinetic properties in humans: (i) gastro-intestinal absorption; and (ii) blood-brain barrier permeation. These models were built up using categorical data on pesticide absorption and brain permeation split into training, invisible training, calibration and external validation sets using Monte Carlo simulations. The models were assessed using several random splits into the training and validation sets. Optimal SMILES-based descriptors sensitive to the presence of different chemical elements and types of covalent bonds have been used to build up models. The range of Matthews correlation coefficient for suggested models is 0.64–0.75. The perspectives of studied approach as a tool to build up models for pharmacokinetic properties of chemicals is discussed. The models are built up according to OECD principles.