Prediction of partition coefficients for complex environmental contaminants: Validation of COSMOtherm, ABSOLV, and SPARC

Stenzel, Angelika; Goss, Kai‐Uwe; Endo, Satoshi

doi:10.1002/etc.2587

Cited by 49 publications

(48 citation statements)

References 35 publications

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“…6,20 However, this was not surprising since eq 3 was derived from measurements of structurally diverse pesticides with two heterogeneous soils under a range of temperature and relative humidity conditions. Moreover, the rmse associated with eq 3 (based on experimentally determined K soil-air measurements) was considerably lower than that associated with estimation equations obtained using predictive software, such as ABSOLV (rmse ∼ 1 or slightly better), 21 which is often used in conjunction with poly-parameter linear free energy relationships (pp-LFERs).…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Influence of Temperature, Relative Humidity, and Soil Properties on the Soil–Air Partitioning of Semivolatile Pesticides: Laboratory Measurements and Predictive Models

Davie‐Martin

Hageman

Chin

et al. 2015

Environ. Sci. Technol.

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Soil-air partition coefficient (Ksoil-air) values are often employed to investigate the fate of organic contaminants in soils; however, these values have not been measured for many compounds of interest, including semivolatile current-use pesticides. Moreover, predictive equations for estimating Ksoil-air values for pesticides (other than the organochlorine pesticides) have not been robustly developed, due to a lack of measured data. In this work, a solid-phase fugacity meter was used to measure the Ksoil-air values of 22 semivolatile current- and historic-use pesticides and their degradation products. Ksoil-air values were determined for two soils (semiarid and volcanic) under a range of environmentally relevant temperature (10-30 °C) and relative humidity (30-100%) conditions, such that 943 Ksoil-air measurements were made. Measured values were used to derive a predictive equation for pesticide Ksoil-air values based on temperature, relative humidity, soil organic carbon content, and pesticide-specific octanol-air partition coefficients. Pesticide volatilization losses from soil, calculated with the newly derived Ksoil-air predictive equation and a previously described pesticide volatilization model, were compared to previous results and showed that the choice of Ksoil-air predictive equation mainly affected the more-volatile pesticides and that the way in which relative humidity was accounted for was the most critical difference.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Influence of Temperature, Relative Humidity, and Soil Properties on the Soil–Air Partitioning of Semivolatile Pesticides: Laboratory Measurements and Predictive Models

Davie‐Martin

Hageman

Chin

et al. 2015

Environ. Sci. Technol.

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“…The version of COSMOtherm we used in this study is C30_1401 with parametrization BP_TZVPD-FINE_C30_1401. In a recent article from our group, 21 we found this parametrization to perform best in a large validation effort. COSMOconf (v 3.0) was used to obtain cosmo files for storage lipids, water, and all solute molecules considered in this work.…”

Section: ■ Materials and Methodsmentioning

confidence: 92%

Predicting Storage–Lipid Water Partitioning of Organic Solutes from Molecular Structure

Geisler

Oemisch

Endo

et al. 2015

Environ. Sci. Technol.

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Partitioning to storage fat is the major process for bioaccumulation of many neutral organic chemicals. In this work, we evaluated the performance of four predictive models, ABSOLV, COSMOtherm, KOWWIN, and SPARC to calculate storage lipid-water partition coefficients. In a first step of the validation, we used over 300 literature data for chemicals with relatively simple molecular structures. For these compounds the overall performance was similar for all models with a root-mean-square error (rmse) between 0.45 and 0.61 log units. Clear differences became visible in the second validation step where a subset with only H-bond-donor compounds was used. Here, COSMOtherm and SPARC performed clearly better with an rmse of 0.35 and 0.42 log units, respectively, compared to ABSOLV and KOWWIN with an rmse of 0.91 and 0.85 log units, respectively. The last step in our validation was a comparison with experimental values for 22 complex, multifunctional chemicals (including pesticides, hormones, mycotoxins) that we measured specifically for this validation purpose. For these chemicals, predictions by all models were less accurate than those for simpler chemicals. COSMOtherm performed the best (rmse 0.71 log units) while the other methods showed considerably poorer results (rmse 1.29 (ABSOLV), 1.25 (SPARC), and 1.62 (KOWWIN) log units).

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“…The Smoc2 gene encoded protein promotes extracellular matrix assembly and potentiates endothelial cell proliferation and migration[25], and has pro-angiogenic activity[26]. It was reported that the Smoc2 gene is indispensable for VEGF-induced vascular endothelial cells mitogenesis and tube formation[27,28]. Due to its promotive effect on angiogenesis, the Smoc2 gene may represent a useful target for inhibition of tumor progress.…”

Section: Discussionmentioning

confidence: 99%

Smoc2 potentiates proliferation of hepatocellular carcinoma cells via promotion of cell cycle progression

Su¹,

Kuai²,

Li³

2016

WJG

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AIMTo determine the influence of Smoc2 on hepatocellular carcinoma (HCC) cell proliferation and to find a possible new therapeutic target for preventing HCC progression.METHODSWe detected expression of Smoc2 in HCC tissues and corresponding non-tumor liver (CNL) tissues using PCR, western blot, and immunohistochemistry methods. Subsequently, we down-regulated and up-regulated Smoc2 expression using siRNA and lentivirus transfection assay, respectively. Then, we identified the effect of Smoc2 on cell proliferation and cell cycle using CCK-8 and flow cytometry, respectively. The common cell growth signaling influenced by Smoc2 was detected by western blot assay.RESULTSThe expression of Smoc2 was significantly higher in HCC tissues compared with CNL tissues. Overexpression of Smoc2 promoted HCC cell proliferation and cell cycle progression. Down-regulation of Smoc2 led to inhibition of cell proliferation and cell cycle progression. Smoc2 had positive effect on ERK and AKT signaling.CONCLUSIONSmoc2 promotes the proliferation of HCC cells through accelerating cell cycle progression and might act as an anti-cancer therapeutic target in the future.

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Prediction of partition coefficients for complex environmental contaminants: Validation of COSMOtherm, ABSOLV, and SPARC

Cited by 49 publications

References 35 publications

Influence of Temperature, Relative Humidity, and Soil Properties on the Soil–Air Partitioning of Semivolatile Pesticides: Laboratory Measurements and Predictive Models

Influence of Temperature, Relative Humidity, and Soil Properties on the Soil–Air Partitioning of Semivolatile Pesticides: Laboratory Measurements and Predictive Models

Predicting Storage–Lipid Water Partitioning of Organic Solutes from Molecular Structure

Smoc2 potentiates proliferation of hepatocellular carcinoma cells via promotion of cell cycle progression

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