Solubilities of Pesticide Chemicals in Water Part II: Data Compilation

Shiu, Wan Ying; C., K.; Mackay, Donald; Seiber, James N.; Wauchope, R. D.

doi:10.1007/978-1-4612-3434-0_2

Cited by 42 publications

(28 citation statements)

References 102 publications

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“…To further underpin these observations, aqueous solubility data for 884 pesticides [47] were processed. Compounds exhibiting non-specific solubility values, as well as those corresponding to temperature levels outside the range, 20 -30 8C, and pH conditions well diverged from pH ¼ 7, were not taken into consideration.…”

Section: Water Solubility (Log S)mentioning

confidence: 99%

Benchmarking the Reliability of QikProp. Correlation between Experimental and Predicted Values

et al. 2008

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The theoretical prediction power of the software package QikProp was tested. This was achieved by comparing experimentally known results to predicted values. First, simple molecular descriptors for physicochemical properties: octanol -water partition (log P), water solubility (log S), dipole moment, Ionisation Potential (IP) and Electron Affinity (EA) were compared to their experimentally determined counterparts. For all of the descriptors, except EA, a relatively good linear correlation was obtained. Experimentally derived EA values are relatively scarce and often quite inconsistent, which made it difficult to construct a reliable test collection. When compared to values calculated by the Density Functional Theory (DFT) method a reasonable correlation was observed but there is much room for improvement. A clear Gaussian distribution pattern was obtained when a collection of $ 470 marketed orally bioavailable drug compounds was used to generate the physicochemical properties investigated. The idea was explored whether the prediction power of ADME modules could be tested in a qualitative way, based on broad assumptions, using different classes of marketed drug compounds. It was found that this approach gives one a good idea about which modules deserve further attention for evaluation. In this way it is concluded that cell permeation and the blood -brain barrier modules merit more evaluation work whereas work on the HERG K þ and CNS activity modules was discontinued.

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Section: Water Solubility (Log S)mentioning

confidence: 99%

Benchmarking the Reliability of QikProp. Correlation between Experimental and Predicted Values

et al. 2008

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“…Hydrophobicity (n-octanol/ water partition coeffi cients, K ow ) (8), water solubility (9)(10)(11), and acidity (8) of chlorophenols depend on the number of chlorine substituents (Table 1). At typical environmental pH values (pH=7 to 8), penta-, tetra-, and trichlorophenols are, according to their ionisation constants (pK a ), regularly present in both molecular and phenolate form (Figure 1a).…”

mentioning

confidence: 99%

“…Water solubility of triazine herbicides increases as follows: chlorotriazines < methylthiotriazines < methoxytriazines (9,21). As indicated by K ow coeffi cients, methylthiotriazines are more lipophilic than chlorotriazines and methoxytriazines with the same substituents in the 2-and 4-position of the triazine ring (22,23).…”

mentioning

confidence: 99%

Effect of Organic and Mineral Soil Fractions on Sorption Behaviour of Chlorophenol and Triazine Micropollutants

Stipičević

Fingler

Drevenkar

2009

Archives of Industrial Hygiene and Toxicology

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This article compares the sorption behaviour of 2,4,6-trichlorophenol, 2,3,4,6-tetrachlorophenol, pentachlorophenol, chlorotriazine atrazine, methylthiotriazine ametryn, methoxytriazine atratone, hydroxyatrazine, and didelakylated atrazine in a topsoil and an aquifer sediment before and after removal of sorbent organic matter and in humic acid. Freundlich isotherm coeffi cients K f and 1/n and free energy change (∆G°) were calculated for all compounds in all sorbents. According to sorbent pH values, chlorophenolate anions and uncharged triazine species dominated in all sorption experiments with topsoil and aquifer sediment. In experiments with humic acid, chlorophenols, atrazine, and didealkylated atrazine existed almost completely as neutral species, whereas protonated species dominated for hydroxyatrazine, atratone, and ametryn. In addition to a hydrophobic partition, sorption of all compounds in native soil and sediment sorbents includes specifi c, more polar interactions, which greatly depend on sorbate acidity/ basicity, specifi c properties of the sorbent organic matter and of mineral surface, as well as on the system pH. A signifi cantly greater sorption intensity of all compounds in "organic-free" than in the native aquifer sediment confi rmed the importance and possible dominance of mineral surface in the sorption process. Sorption intensity of chlorophenol and triazine compounds in humic acid was closely related to compound hydrophobicity. Greater sorption of almost completely protonated hydroxyatrazine than of the more hydropohobic but uncharged atrazine indicated different humic acid reaction sites for two compounds and consequently different sorption mechanisms.

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“…The proportions of endosulfan sulfate detected in sediment samples were lower than those in water sample during both seasons (Fig. 8b), probably due to better water solubility of endosulfan sulfate (0.48 mg/L at 20°C) (Shiu et al 1990) than endosulfan (α-form = 0.32 mg/L, β-form = 0.33 mg/L at 22°C) (Tomlin 1997). As mentioned, the most abundant PAE species in this work were DEP, DiBP, and DEHP.…”

Section: Sources Of Svocsmentioning

confidence: 99%

Distribution, possible sources, and health risk assessment of SVOC pollution in small streams in Pearl River Delta, China

Sun

et al. 2014

Environ Sci Pollut Res

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The pollution levels of typical semivolatile organic compounds (SVOCs) consisting of 15 polycyclic aromatic hydrocarbons (PAHs), 20 organic chlorinated pesticides (OCPs), and 15 phthalate esters (PAEs) were investigated in small rivers running through the flourishing cities in Pearl River Delta region, China. The concentrations of ∑15PAHs were 2.0-48 ng/L and 29-1.2×10 3 ng/g in the water and sediment samples, respectively. The ∑20OCPs were 6.6-57 ng/L and 9.3-6.0×10 2 ng/g in the water and sediment samples, respectively. The concentrations of ∑15PAEs were much higher both in the water and sediments. The partition process of the detected SVOCs between the water and sediment did not reach the equilibrium state at most of the sites when sampling. The combustion of petroleum products and coal was the major source of the detected PAHs. The OCPs were mainly historical residue, whereas the new inputs of dichlorodiphenyltrichloroethane (DDT), chlordane, and endosulfan were possible at several sites. The industrial and domestic sewage were the major source for the PAEs; storm water runoff accelerated the input of PAEs. No chronic risk of the SVOCs was identified by a health risk assessment through daily water consumption, except for the ∑20OCPs that might cause cancer at several sites. Nevertheless, the integrated health risk of the SVOCs should not be neglected and need intensive investigations.

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Solubilities of Pesticide Chemicals in Water Part II: Data Compilation

Cited by 42 publications

References 102 publications

Benchmarking the Reliability of QikProp. Correlation between Experimental and Predicted Values

Benchmarking the Reliability of QikProp. Correlation between Experimental and Predicted Values

Effect of Organic and Mineral Soil Fractions on Sorption Behaviour of Chlorophenol and Triazine Micropollutants

Distribution, possible sources, and health risk assessment of SVOC pollution in small streams in Pearl River Delta, China

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