Partitioning Of Pesticides Research Articles

Occurrence, multiphase partition and risk assessment of organic amine pesticides in drinking water source of Xiang River, China.

The extensive use of organic amine pesticides (OAPs) in agricultural practices has resulted in the contamination of water environments, posing threats to ecosystems and human health. This study focused on the Xiang River (XR), a representative drinking water source, as the research area to investigate the occurrence characteristics of 34 OAPs. Diphenylamine emerged as the most prevalent OAP in surface water due to industrial and agricultural activities, while cycloate dominated in sediments due to cumulative effects. Generally, the concentration of OAPs in a mixed tap water sample was lower than those in surface water samples, indicating OAPs can be removed by water plants to a certain extent. The water-sediment distribution coefficients (kd) of ΣOAPs were much less than 1 L/g, the majority of OAPs maintained relatively high concentrations in water samples instead of accumulating in sediments. Furthermore, risk assessment revealed that carbofuran showed a moderate risk to the aquatic environment, with a risk quotient of 0.23, while other OAPs presented minor risks. This study provided crucial insights for regional pesticide management and control in the XR basin, emphasizing the importance of implementing strategies to minimize the release of OAPs into the environment and protect human health.

Influence of Salinity on the Partitioning Behavior of Six Commonly Used Pesticides in Fish Eggs.

Salinity has been reported to impact the octanol-water partition coefficient of organic contaminants entering aquatic ecosystems. However, limited data are available on the impacts of salinity on their partitioning from the aqueous phase to adjacent organic compartments. The pesticides bifenthrin, chlorpyrifos, dicloran, myclobutanil, penconazole, and triadimefon were used to investigate the effects of salinity on their partitioning to capelin (Mallotus villosus) eggs in 5 practical salinity units (PSU) versus 25 PSU artificial seawater (ASW). The partitioning coefficient was significantly higher in 25 versus 5 PSU ASW for bifenthrin, chlorpyrifos, dicloran, penconazole, and triadimefon by 31%, 28%, 35%, 28%, and 20%, respectively, while for myclobutanil there was no significant difference. Moreover, pesticide partitioning to store-bought capelin eggs was consistent with the partitioning observed for the standard assay species, inland silversides (Menidia beryllina) eggs, after partitioning between the eggs and exposure solution had reached a state of equilibrium. The present study illustrates the importance of considering the influence of salinity on the environmental partitioning and fate of hydrophobic organic contaminants in aquatic ecosystems. Environ Toxicol Chem 2024;43:299-306. © 2023 SETAC.

Sediment-water partitioning and risk assessment of organochlorine pesticides along the urban, peri-urban and rural transects of Krishna River Basin, Peninsular India

Organochlorine pesticides (OCPs) were widely used in the past for pest control in agricultural lands and vector control programs in India. Due to their persistence and toxic impacts, we have quantified twenty OCPs in surface water, groundwater, and surface sediment samples along the Krishna River Basin (KRB), flowing through Peninsular India. Samples were collected along the urban, peri-urban, and rural transects of the KRB to understand the relation between the occurrence of pesticidal organochlorine pollutants based on the land use and land cover (LULC) and asses potential risk. Diagnostic ratios revealed ongoing Lindane usage in rural and peri-urban transects. On the contrary, the urban transect of the Musi River (MR) showed fresh inputs of technical HCH. The ratios of (p,p'-DDE+ p,p'-DDD)/ΣDDT >0.5 and α/β-Endosulfan < 2.33 for most of the sites across the three transects for surface water, groundwater, and sediment indicate past DDT and Endosulfan usage across KRB. Excluding p,p'-DDE, and heptachlor in most of the sites, the logKOC' was higher than logKOC for other OCPs in the urban transect. However, for all the OCPs, the logKOC' was lower than logKOC in the peri-urban and rural transects of KRB thereby indicating that riverine sediment is acting as a sink for OCPs. The Krishna River annually transport about 0.24 tons HCH, 0.11 tons of DDT and 0.1 tons of Endosulfan. Despite having low water discharge, the compound-specific fluxes of the Wyra river are higher than the other two tributaries. Ecotoxicological risk assessment based on the Hazard Quotient suggested DDT pose higher risks to scud (zooplankton) and dinoflagellate and diatom (phytoplankton) whereas Endosulfan poses a threat to Bluegill (fish).

Passive sampling of diverse pesticides in water by hydrophilic–lipophilic balance sorbent-embedded cellulose acetate membrane: Kinetics, equilibrium partitioning and field application

Pesticides are useful products for agriculture and human life, but they are often released into surface waters and are hazardous to aquatic ecosystems. Pesticides monitoring in surface waters is challenging due to the great variety, ultratrace levels and nonpoint source pollution of pesticides; however, continuous passive sampling may be conducive to solving these problems. This work evaluated the performance of a newly developed passive sampler (hydrophilic–lipophilic balance sorbent-embedded cellulose acetate membrane, HECAM) for six types of currently used/present pesticides. The uptake kinetics and equilibrium partitioning of nineteen pesticides in different dissolved concentrations were studied by dynamic accumulation and equilibrium partitioning experiments, respectively. In the dynamic accumulation experiments, pesticides gradually accumulated in the HECAM and followed a first-order kinetic model. The same type of pesticides had roughly comparable accumulation concentrations. The estimated uptake rate constants ranged from 1.04 to 13.5 L g−1 d−1, and sampling rates ranged from 0.02 to 0.31 L d−1 for the pesticides in the HECAM (size of 2 cm × 3 cm). Pesticide accumulation concentrations in the HECAM increased linearly with increasing dissolved concentrations, which means that varying concentrations can also be monitored by the HECAM. In the equilibrium partitioning experiments, the pesticide partitioning behavior at varying dissolved concentrations can be described by the Freundlich model. The calculated equilibrium partition coefficients (log KD) for pesticides ranged from 3.32 to 4.54, and different pesticide types showed different changes with log Kow. Comparable results were found when estimating chemical equilibrium partition coefficients by the dynamic accumulation and equilibrium partitioning methods. Field deployment of the HECAM in river waters resulted in the detection of four pesticides, and the measured results were comparable to those of active sampling coupled with liquid–liquid extraction. These results suggest that the HECAM would be a promising strategy for simultaneously monitoring diverse pesticides in waters.

Are pesticides only a problem from rural areas? The case of a highly urbanised tropical mangrove (Fortaleza, CE, Brazil)

ABSTRACT The aim of the present study was to evaluate the occurrence and environmental partition of urban pesticides and the dependence of these compounds on the physicochemical properties of the sediment and water of the Ceará River (fluvial and mangrove regions) located on the tropical coast of northeast Brazil. Surface sediment and water were collected from each site. Dissolved oxygen, pH, temperature, conductivity, depth, turbidity, and salinity were measured in situ. Bifenthrin, deltamethrin, permethrin, imiprothrin, and malathion were analysed in both environmental matrices. An ecological risk assessment was performed using the risk quotient (RQ) calculated from responses of aquatic organisms to the target compounds compiled in the United States Environmental Protection Agency ECOTOXicology knowledgebase (ECOTOX). The highest concentrations were found for the urban pesticides cypermethrin, permethrin, and deltamethrin, ranging from 37.39 to 367.60, 44.49 to 226.45 ng L−1, and 60.99 to 170.56 ng L−1 in water and 270.99 to 623.99, 27.00 to 307.00 ng g−1 and 0.27 to 443.48 ng g−1, in sediment in dry weight, respectively. Malathion, cypermethrin, cyfluthrin, and deltamethrin are related to chemical control performed for combatting vectors of diseases. The main sources of permethrin and imiprothrin are household insecticides. Bifenthrin may be related to its use by specialised pest control services. The study of toxic effects and the ecological risk assessment revealed cyfluthrin to be extremely toxic to marine and estuarine organisms, followed by deltamethrin, bifenthrin, cypermethrin, and permethrin, whereas imiprothrin and malathion were classified as toxic and non-toxic, respectively. The urban pesticides investigated in this study were on the same level of magnitude as those found in agricultural areas, except for malathion and imiprothrin, the levels of which were higher due to the fact that these compounds are commonly used in urban pest control.

Occurrence and partition of organochlorine pesticides (OCPs) in water, sediment, and organisms from the eastern sea area of Shandong Peninsula, Yellow Sea, China

To evaluate the occurrence and partition of organochlorine pesticides (OCPs), hexachlorocyclohexanes (HCHs) and dichlorodiphenyltrichloroethanes (DDTs), water, sediment, and organisms were sampled from the eastern sea area of Shandong Peninsula (Yellow Sea, China) across all four seasons in 2016. There were three OCP hotspots in the sediment, mainly caused by the transportation of lindane and dicofol from adjacent Swan Lake and Guhe River. Waterborne OCP levels were highest in winter and lowest in spring, without vertical variability, suggesting that the Yellow Sea Cold Water Mass was governing the spatio-temporal distribution of OCPs in seawater. There was substantial accumulation of HCHs and DDTs in organisms via sediment, as indicated by the relatively low fraction of sedimental fugacity, high bio-sediment accumulation factor, and a positive linear correlation between logΣHCHs and trophic level. This is the first study that has focused on the accumulation of OCPs in entire sediment-seawater-organism system involving multi-phyla of species.

Theoretical and organic chemical approaches to environmental behavior and metabolism of pesticides.

Investigation of the dissipation and transformation of pesticide through laboratory experiments, conducted in accordance with standard and newly developed designs, gives us valuable information to understand their environmental behavior. We have also been investigating the mechanisms of partition and transformation reactions of pesticides, not only through kinetic analyses, but also through theoretical approaches based on their molecular properties estimated using various spectroscopies and molecular orbital calculations. Furthermore, synthetic iron porphyrin with a peroxide was shown to be a good model to simulate the P450-catalyzed oxidation in the metabolism of pesticides. Through these investigations, the knowledge of surface water, soil, sediment, and plants, such as their properties and constituents, was found indispensable to a deep understanding of the mechanism in the hydrolysis, photolysis, and metabolism of pesticides.

Inclusion of molecular descriptors in predictive models improves pesticide soil-air partitioning estimates

The soil-air exchange of pesticides is one potential fate and exposure pathways, and this process is generally thought to be governed by soil properties and environmental conditions. The experimental determination of soil-air partitioning coefficient (Ksa) is laborious and costly and typically, Ksa’s are predicted from a semiempirical or a simple linear regression approach with soil and environmental variables. Here we developed a model that combined linear regression of soil, environmental and molecular parameters with the quantitative structural-property relationship (QSPR) to predict Ksa for pesticides. The values of theoretical descriptors of pesticides were calculated and the best descriptors selected using the Boruta Algorithm. Seventy-six experimental logKsa values for 17 pesticides were used in model development. Multiple linear regression (MLR) with a soil (organic carbon fraction), physicochemical (octanol-air partitioning coefficient), environmental (temperature and humidity) and molecular descriptor (Gmin, a 2D E-state molecular parameter), called as MLR-QSPR combined model exhibited better predictability (adj. r2 = 0.95) of logKsa compared to MLR (adj. r2 = 0.87) or QSPR (adj. r2 = 0.82) itself. MLR-QSPR also showed the best performance in five-fold cross-validation (adj. r2 = 0.94) and test set verification (adj. r2 = 0.96). The developed model was validated and characterized by the applicability domain. Results showed that the proposed MLR-QSPR approach is highly predictive and statistically robust with >95% of predictions within ±0.5 log unit of the measured Ksa. Therefore, this approach can be used in estimating the soil-air partitioning of pesticides to better predict it’s fate and transport in environments.

Effects of season and sediment-water exchange processes on the partitioning of pesticides in the catchment environment: Implications for pesticides monitoring

Current and historic pesticide use has potential to compromise e.g. drinking water sources due to both primary and secondary emission sources. Understanding the spatial and temporal dynamics of emissions might help inform management decisions. To explore this potential; water, sediment and soil samples were concurrently collected from the River Ugie, Scotland over four seasons. Occurrence and fate of nine pesticides including four historic-use pesticides (HUPs): simazine, atrazine, isoproturon and permethrin, and five current-use pesticides (CUPs): metaldehyde, chlorpyrifos, chlortoluron, epoxiconazole and cypermethrin were analysed. Concentrations of target pesticides in water, sediments and soils were 4.5–45.6 ng·L−1, 0.9–4.6 ng·g−1 dw (dry weight) and 1.7–8.0 ng·g−1 dw, respectively. Concentrations of pesticides in water were found to significantly differ between seasons (p < 0.05). Significant differences in pesticide concentrations also occurred spatially within sediments (p < 0.01), indicating spatial and temporal associations with pesticide use. Sediment-water exchange showed that the sediment acts as an important secondary emission source particularly for the HUPs, while current local application and sediment emission are both major driving forces for CUPs in the riverine environment. These findings were supported by concentration ratios between different media, which showed potential as a preliminary assessment tool for identifying the source of pollutants in aquatic environments.

Measurement and modeling the gas/particle partitioning of organochlorine pesticides (OCPs) in atmosphere at low temperatures

The gas/particle (G/P) partition of organochlorine pesticides (OCPs) has been widely investigated and well documented, but rare at low temperature. In this study, seventy-four pairs of air samples in two sampling sites in northeastern China at a wide ambient temperature range of ~63 °C (−40 to +23 °C) were simultaneously collected in both gaseous and particulate phases and eighteen OCPs in these samples were measured and analyzed, among which, partition quotient (KP) values for fifteen OCPs were determined. Seven models including those have never been used for OCPs were applied to predict the values of KP, and the results were compared with the monitoring data for the fifteen OCPs. It was found out that, L-M-Y model provided advantages over the other models, with the best agreement to the monitoring data for analyzed OCPs (90.1 ± 11.1% data points within ±1 log unit, RMSE: 0.53 ± 0.18). The predicted maximum partition (MP) domain for eleven OCPs was observed with high values of their logarithm of octanol-air partition coefficient (log KOA > 12.5), where the log KP values become a constant (−1.53), indicating that the G/P partition of OCPs is in steady state but not the equilibrium. The Li-Ma-Yang (L-M-Y model) model, considering the wet and dry depositions of particles, elucidates the necessity of non-equilibrium term for the OCPs at low temperature. These results indicate that the L-M-Y model is valid for OCPs, which renders it highly promising for describing the partition behaviors in atmosphere for SVOCs, particularly at low temperature. An equation to calculate the condensation temperature TC was also derived, which gave a new understanding on the situation of chemicals with equal distribution between gaseous and particulate phases of OCPs and other similar SVOCs, especially in Polar Regions.

Concentration/time-dependent dissipation, partitioning and plant accumulation of hazardous current-used pesticides and 2-hydroxyatrazine in sand and soil

The dissipation, partitioning dynamics and biouptake was measured for selected hazardous current-used pesticides (conazole fungicides: epoxiconazole, flusilazole, tebuconazole; prochloraz, chlorpyrifos, pendimethalin) and for a transformation product (2-hydroxyatrazine) in agricultural soil and quartz sand as representatives of a real and a worst-case scenario. Dissipation, uptake to Lactuca sativa and the freely dissolved concentration along with the organic carbon-normalized sorption coefficients (Koc) were determined on days 12, 40, and 90 following the application of compounds at three fortification levels (0.1–1.0–10 mg/kg). Conazole fungicides showed similar dissipation patterns and were more persistent in soil than prochloraz, chlorpyrifos and pendimethalin. 2-Hydroxyatrazine showed a concentration-depended decrease in persistency in soil. Lettuce roots were shown to accumulate higher amounts than shoots where the extent of root uptake was driven by compound partitioning. This was evidenced by the ability of freely dissolved concentration (Cfree) to reliably (r2 = 0.94) predict root uptake. Concentration in leaves did not exceed the maximum residue levels (MRLs) for lettuce, which was likely given by the low root-to-shoot translocation factors (TFs) of the tested compounds varying between 0.007 and 0.14. Koc values were in the range of literature values. Sorption to soil was higher than to sand for all compounds, yet following the Koc dynamics compounds did not appear to be sequestered in soil with increasing residence time. From these results, it follows that the tested compounds may persist in soil but since they did not accumulate in lettuce above MRLs, contamination of the food web is unlikely.

Relationship between geosorbent properties and field-based partition coefficients for pesticides in surface water and sediments of selected agrarian catchments: Implications for risk assessment

Studies on pesticide behavior, adsorption-likelihood, and bioavailability vis-a-vis geosorbent properties and seasons, are critical for understanding pesticide-fate and risks in pesticide-prone environments. We examined the relationship between geosorbent profiles of sediments (percentage sand, silt, clay, organic carbon content) across seasons and occurrence of pesticide residues in surface water and sediment of agricultural catchments at Owan, Ogbesse and Illushi communities of Edo State, Nigeria. Pesticide concentrations were measured monthly in samples of surface water and sediments across the selected sites for 18-months. Pesticide behavior and sorption-likelihoods were examined using partition coefficients Kd (sediment-water coefficient), Koc (sediment-water coefficient normalized for organic carbon) and Log Kow (octane-water coefficient); the relationship between Kd and Koc was also examined. Results of the principal component analysis (PCA) indicated that pesticide levels in sediment and surface water were positively associated with the rainy season, total organic content (TOC), percentage silt and clay in sediment. Field-derived pesticide partition coefficients (Kd < 100 and log Koc < 3) indicated that pesticide species were largely mobile and less likely to be retained in sediments by adsorption. As such, pesticides irrespective of solubility would end up in surface water, increasing risks for pelagic biota and humans sourcing river water for domestic use. Values of Log Kow indicate that organochlorines including DDT, dieldrin, endrin and heptachlor epoxide portend significant bioaccumulation risks to humans and biota across sites. The relationship between Kd and Koc for each site fitted into a quadratic model; it depicted a biphasic behavior of pesticide adsorption and desorption to sediments revealing that concentration of organic carbon across study sites was a limiting factor determining the extent of pesticide adsorption. This study demonstrates that understanding pesticide mobility using field-based partition coefficients could give a clearer picture of pesticide risks to biota and human populations.

Silicone rubber selection for passive sampling of pesticides in water

Silicone rubber can extract organic compounds with a broad range of polarities (logKow>2–3) from aqueous samples. Such compounds include substances of major concern in the protection of aquatic ecosystems and human health, e.g. pesticides. Silicone rubbers (SRs) with various characteristics have been successfully used in sorptive methods for water sample extraction in the laboratory (SPME, SBSE), and for passive sampling in aquatic environments. However, only few studies have evaluated variability in organic compound sorption due to the origin of SRs, particularly for pesticides. The aim of this study was to select an SR for the extraction of pesticides from water samples by passive sampling. To this end we measured the impact of seven SR formulations on sorption capacity, defined by the partition coefficient (Ksw). Kinetic experiments and sorption isotherms were performed to determine extraction recovery as a selection criterion for SRs, and pesticide partition coefficients. Very large differences in affinity for pesticides were found between two kinds of SRs: “Polymerized SR kits” and “Manufactured SRs”. One SR was chosen among the “Manufactured SRs”, and the Ksw values of 21 pesticides were determined, filling a gap in the literature (1.50<logKow<5.51). In light of sorption properties, literature data and additional economic and technical factors, we suggest using SR from Goodfellow in future work to reduce the variability of Ksw literature values.

Significance of black carbon in the sediment–water partitioning of organochlorine pesticides (OCPs) in the Indus River, Pakistan

This study was conducted with the aim of assessing the levels and black carbon mediated sediment–water partitioning of organochlorine pesticides (OCPs) from the Indus River. ∑OCPs ranged between 52−285ngL−1 and 5.6–29.2ngg−1 in water and sediment samples respectively. However, the ranges of sedimentary fraction of total organic carbon (fTOC) and black carbon (fBC) were 0.82–2.26% and 0.04–0.5% respectively. Spatially, OCPs concentrations were higher at upstream sites as compared to downstream sites. Source diagnostic ratios indicated the technical usage of HCH (α-HCH/γ-HCH>4) and significant presence of DDT metabolites with fresh inputs into the Indus River as indicated by the ratios of (DDE+DDD)/∑DDTs (0.27–0.96). The partitioning of OCPs between the sediments and water can be explained by two carbon Freundlich adsorption model which included both organic carbon and black carbon pools as partitioning media.

Partitioning of organophosphorus pesticides into phosphatidylcholine small unilamellar vesicles studied by second-derivative spectrophotometry

In order to quantitatively examine the lipophilicity of the widely used organophosphorus pesticides (OPs) chlorfenvinphos (CFVP), chlorpyrifos-methyl (CPFM), diazinon (DZN), fenitrothion (FNT), fenthion (FT), isofenphos (IFP), profenofos (PFF) and pyraclofos (PCF), their partition coefficient (Kp) values between phosphatidylcholine (PC) small unilamellar vesicles (SUVs) and water (liposome–water system) were determined by second-derivative spectrophotometry. The second-derivative spectra of these OPs in the presence of PC SUV showed a bathochromic shift according to the increase in PC concentration and distinct derivative isosbestic points, demonstrating the complete elimination of the residual background signal effects that were observed in the absorption spectra. The Kp values were calculated from the second-derivative intensity change induced by addition of PC SUV and obtained with a good precision of R.S.D. below 10%. The Kp values were in the order of CPFM>FT>PFF>PCF>IFP>CFVP>FNT⩾DZN and did not show a linear correlation relationship with the reported partition coefficients obtained using an n-octanol–water system (R2=0.530). Also, the results quantitatively clarified the effect of chemical-group substitution in OPs on their lipophilicity. Since the partition coefficient for the liposome–water system is more effective for modeling the quantitative structure–activity relationship than that for the n-octanol–water system, the obtained results are toxicologically important for estimating the accumulation of these OPs in human cell membranes.

Spatial distribution and partitioning of organophosphates pesticide in water and sediment from Sarno River and Estuary, Southern Italy

The organophosphates pesticide (OPP) pollution in the Sarno River and its environmental impact on the Gulf of Naples (Tyrrhenian Sea, Central Mediterranean Sea) were estimated. Nine selected OPPs (diazinon, dimethoate, malathion, chlorpyrifos, dichlorvos, fenitrothion, methidathion, tolclofos-methyl, azinphos-methyl) were determined in the water dissolved phase (DP), suspended particulate matter (SPM) and sediment samples. Total OPP concentrations ranged from 5.58 to 39.25ngL(-1) in water (as the sum of the DP and SPM) and from 0.19 to 3.98ngg(-1) in sediment samples. Contaminant discharges of OPPs into the sea were calculated in about 48,064.08gyear(-1), showing that this river should account as one of the main contribution sources of OPPs to the Tyrrhenian Sea.

Pesticide mass budget in a stormwater wetland.

Wetlands are reactive landscape zones that provide ecosystem services, including the improvement of water quality. Field studies distinguishing pesticide degradation from retention to evaluate the sink and source functions of wetlands are scarce. This study evaluated based on a complete mass budget the partitioning, retention, and degradation of 12 pesticides in water, suspended solids, sediments, and organisms in a wetland receiving contaminated runoff. The mass budget showed the following: (i) dissolved pesticides accounted for 95% of the total load entering the wetland and the pesticide partitioning between the dissolved phase and the suspended solids varied according to the molecules, (ii) pesticides accumulated primarily in the <250 μm bed sediments during spring and late summer, and (iii) the hydrological regime or the incoming pesticide loads did not influence the pesticide dissipation, which varied according to the molecules and the wetland biogeochemical conditions. The vegetation enhanced the pesticide degradation during the vegetative phase and the pesticides were released during plant senescence. The dithiocarbamates were degraded under oxic conditions in spring, whereas glyphosate and aminomethylphosphonic acid (AMPA) degradation occurred under reducing conditions during the summer. The complete pesticide mass budget indicates the versatility of the pesticide sink and source functions of wetland systems.

New insight into pesticide partition coefficient Kd for modelling pesticide fluvial transport: Application to an agricultural catchment in south-western France

Pesticides applied on crops are leached with rainfall to groundwater and surface water. They threat the aquatic environment and may render water unfit for human consumption. Pesticide partitioning is one of the pesticide fate processes in the environment that should be properly formalised in pesticide fate models. Based on the analysis of 7 pesticide molecules (alachlor, atrazine, atrazine’s transformation product deethylatrazine or DEA, isoproturon, tebuconazole and trifluralin) sampled from July 2009 to October 2010 at the outlet of the river Save (south-western France), the objectives of this study were (1) to check which of the environmental factors (discharge, pH, concentrations of total suspended matter (TSM), dissolved organic carbon (DOC) and particulate organic carbon (POC) could control the pesticide sorption dynamic, and (2) to establish a relationship between environmental factors, the partition coefficient Kd and the octanol/water distribution coefficient Kow. The comparison of physico-chemical parameters values during low flow and high flow shows that discharge, TSM and POC are the factors most likely controlling the pesticide sorption processes in the Save river network, especially for lower values of TSM (below 13mgL−1). We therefore express Kd depending on the widely literature-related variable Kow and on the commonly simulated variable TSM concentration. The equation can be implemented in any model describing the fluvial transport and fate of pesticides in both dissolved and sorbed phases, thus, Kd becomes a variable in time and space. The Kd calculation method can be applied to a wide range of catchments and organic contaminants.

QSAR: An In Silico Approach for Predicting the Partitioning of Pesticides into Breast Milk

The aim of this study was to develop an in silico Quantitative Structure Activity Relationship (QSAR) model capable of predicting partitioning of pesticides into breast milk from their respective chemical structures. A large data set of 190 diverse compounds, including drugs and their active metabolites (87%), and pesticides (13%) with experimentally derived milk/plasma (M/P) ratios taken from the literature, was used to train, test and validate a predictive model. Each compound was encoded with 65 calculated chemical structure descriptors. Sensitivity analysis was then used to select a subset of the descriptors that best describe the transfer of pesticides into breast milk and Artificial neural networks modeling was applied to correlate selected descriptors (inputs) with the M/P ratio (output) in order to develop a predictive QSAR. The developed QSAR model included 26 molecular descriptors related to the molecular size, polarity and hydrogen binding capacity. Together with aromatic rings, these descriptors account for molecule's size and hydrophobic interaction capabilities. The average correlation for the final model (incorporating training, testing, and validation) was 0.85. The developed model provides a useful method for predicting the M/P ratios of pesticides from just a sketch of their respective molecular structures. However, these predictions should only be used to assist in the evaluation of risk in conjunction with an assessment of the infant's response to a given drug/pesticide.

The residues, distribution, and partition of organochlorine pesticides in the water, suspended solids, and sediments from a large Chinese lake (Lake Chaohu) during the high water level period

The levels of organochlorine pesticides (OCPs) in the water, suspended solids, and sediments from Lake Chaohu during the high water level period were measured by a solid-phase extraction gas chromatograph-electron capture detector. The spatial distributions of the three phases and the water/suspended solids and sediment/water partition coefficients were analyzed. The results showed the following: (1) The mean contents of OCPs in the water, suspended solids, and sediments were 132.4 ± 432.1 ng/L, 188.1 ± 286.7 ng/g dry weight (dw), and 13.7 ± 9.8 ng/g dw, respectively. The dominant OCP components were isodrin (85.1%) for the water, DDTs (64.4%) for the suspended solids, and both isodrin (48.5%) and DDTs (31.8%) for the sediments. (2) β-HCH was the primary isomer of HCHs in the water and sediments, and the proportions were 61.7 and 41.3%; γ-HCH was the primary isomer in the suspended solids, accounting for 49.3%; p,p'-DDT was the dominant content of DDTs in the water and suspended solids, whereas p,p'-DDD was the main metabolite of DDTs in the sediments. (3) The concentrations of contaminants in the water from the western lake were greater than those from the eastern lake, but the concentrations in the suspended solids from the western lake were less than those from the eastern lake. (4) There was no significant correlation between the water-suspended solids partition coefficient Kd and the n-octanol-water partition coefficient Kow, and between the sediment-water organic-C weighted sorption coefficients Koc and Kow.