Category: 117-96-4

Yu, Melvin J. published the artcilePredicting Total Clearance in Humans from Chemical Structure, Recommanded Product: Diatrizoic Acid, the main research area is pharmacokinetic clearance prediction chem structure in silico model.

A conceptually simple, fully in silico model to predict total clearance of new compounds in humans is described. Based on the premise that similar mols. will exhibit similar pharmacokinetic properties, the authors used a k-nearest-neighbors (kNN) technique to predict total clearance by comparison with known reference agents. Mol. similarity was defined using readily calculated one- and two-dimensional mol. descriptors, and the reference set was obtained by combining the Obach and Berellini sets of human pharmacokinetic data. Neutral mols. and drugs whose biol. activity is associated with a metal center were removed from the combined set. The remaining 462 compounds were partitioned into a training and external test set of 370 and 92 compounds, resp. For acids, bases, zwitterions, and quaternary ammonium/pyridinium ions, average prediction accuracy was within two-fold of observed for the external test set. Using a collection of 20 drugs from the literature with � preclin. animal species allometric scaling data, accuracy of the in silico kNN model was not as good as the rule of exponents, but better than simple allometry (SA), and approached that of combination multiexponential allometry (ME) as defined by the number of predictions with �0% error. For a collection of 18 drugs with two species (rat-dog) data, the kNN model outperformed both SA and combination ME using the same performance standard Since the model is fully in silico and, therefore, capable of generating total clearance predictions in the absence of any exptl. data, it can be used to help guide early drug discovery research efforts, such as virtual compound library screening, and analog prioritization prior to chem. synthesis and biol. evaluation. Model validation was accomplished using the external test set, three- and five-fold cross-validation and two different y-randomization techniques (y-shuffling and random number pseudodescriptors).

Journal of Chemical Information and Modeling published new progress about Homo sapiens. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Recommanded Product: Diatrizoic Acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Busetti, Francesco published the artcileOccurrence of iodinated X-ray contrast media in indirect potable reuse systems, Safety of Diatrizoic Acid, the main research area is iodinated x ray contrast media wastewater microfiltration reverse osmosis.

A lack of knowledge of the health and environmental risks associated with chems. of concern (COCs) and also of their removal by advanced treatment processes, such as microfiltration (MF) and reverse osmosis (RO), were major barriers preventing establishment of large water recycling schemes. As part of a larger project monitoring over 300 COCs, iodinated x-ray contrast media compounds (ICM) were analyzed in treated secondary wastewater intended for drinking purposes. ICM are the most widely administered intravascular pharmaceuticals and are known to persist in the aquatic environment. A direct injection liquid chromatog. tandem mass spectrometry (DI-LC-MS/MS) method was used to monitor secondary treated wastewater from 3 major wastewater treatment plants in Perth, Western Australia. In addition, tertiary water treated with MF and RO was analyzed from a pilot plant that was built as a first step in trialling the aquifer recharge. Results collected during 2007 demonstrate that MF/RO treatment is capable of removing ICM to below the anal. limits of detection, with average RO rejection calculated to be >92%. A screening health risk assessment indicated negligible human risk at the concentrations observed in wastewater.

Journal of Environmental Science and Health, Part A: Toxic/Hazardous Substances & Environmental Engineering published new progress about Homo sapiens. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Safety of Diatrizoic Acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Mustafa, Rania published the artcileSynthesis of diatrizoic acid-modified LAPONITE nanodisks for CT imaging applications, Related Products of isoquinoline, the main research area is epithelial carcinoma diatrizoic acid.

We report a novel iodinated computed tomog. (CT) contrast agent, diatrizoic acid (DTA)-modified LAPONITE (LAP) nanodisks for X-ray CT imaging applications. In this study, LAP was first silanized with aminopropyldimethylethoxysilane to render the particles with amine groups (LM-NH2). Then, the LM-NH2 nanoparticles (NPs) were conjugated with DTA via 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride coupling chem., followed by acetylation of the remaining amines of the LM-NH2-DTA NPs to improve their cytocompatibility. The formed LM-NHAc-DTA NPs were characterized via different techniques. The results of the cell viability assay reveal that the LM-NHAc-DTA NPs are cytocompatible in the given concentration range of 0.1-1.0 mg mL-1. The measurements of the X-ray attenuation coefficient demonstrate that the CT value of the LM-NHAc-DTA NPs is much higher than that of free DTA at the same iodine concentration Notably, the acetylated LM-NHAc-DTA NPs showed a high performance in CT imaging of the major organs (heart, liver, and bladder) and a tumor model in vivo after i.v. injection. The developed LM-NHAc-DTA NPs may hold great promise to be used as a contrast agent for different CT imaging applications.

RSC Advances published new progress about Acetylation. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Related Products of isoquinoline.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Peng, Chen published the artcileFacile formation of dendrimer-stabilized gold nanoparticles modified with diatrizoic acid for enhanced computed tomography imaging applications, HPLC of Formula: 117-96-4, the main research area is gold nanoparticle dendrimer stabilization diatrizoate computed tomog imaging.

We report a facile approach to forming dendrimer-stabilized gold nanoparticles (Au DSNPs) through the use of amine-terminated fifth-generation poly(amidoamine) (PAMAM) dendrimers modified by diatrizoic acid (G5.NH2-DTA) as stabilizers for enhanced computed tomog. (CT) imaging applications. In this study, by simply mixing G5.NH2-DTA dendrimers with gold salt in aqueous solution at room temperature, dendrimer-entrapped gold nanoparticles (Au DENPs) with a mean core size of 2.5 nm were able to be spontaneously formed. Followed by an acetylation reaction to neutralize the dendrimer remaining terminal amines, Au DSNPs with a mean size of 6 nm were formed. The formed DTA-containing [(Au0)50-G5.NHAc-DTA] DSNPs were characterized via different techniques. We show that the Au DSNPs are colloid stable in aqueous solution under different pH and temperature conditions. In vitro hemolytic assay, cytotoxicity assay, flow cytometry anal., and cell morphol. observation reveal that the formed Au DSNPs have good hemocompatibility and are non-cytotoxic at a concentration up to 3.0 μM. X-ray absorption coefficient measurements show that the DTA-containing Au DSNPs have enhanced attenuation intensity, much higher than that of [(Au0)50-G5.NHAc] DENPs without DTA or Omnipaque at the same molar concentration of the active element (Au or iodine). The formed DTA-containing Au DSNPs can be used for CT imaging of cancer cells in vitro as well as for blood pool CT imaging of mice in vivo with significantly improved signal enhancement. With the two radiodense elements of Au and iodine incorporated within one particle, the formed DTA-containing Au DSNPs may be applicable for CT imaging of various biol. systems with enhanced X-ray attenuation property and detection sensitivity.

Nanoscale published new progress about Acetylation. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, HPLC of Formula: 117-96-4.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Zhang, Wei published the artcileImprovement of the biodegradability of diatrizoate by electroreduction of its amido groups, Application In Synthesis of 117-96-4, the main research area is diatrizoate amido group biodegradability electroreduction water treatment.

The occurrence of iodine X-ray contrast media (ICM) in the environment is a global concern since they can be transformed into toxic compounds during water disinfection process. Among the different approaches that have been tested to degrade them, electroreduction offers the advantages to be selective, targeting in a cost-effective way the functional groups responsible for ICM biorecalcitrance and allowing the recovery of iodide ions. We have previously shown that total deiodination of diatrizoate, a highly biorecalcitrant ICM, did not lead to a significant enhancement of its biodegradability. In this work, the electroreduction of amido groups of diatrizoate was attempted to further improve its biodegradability. Electrolyzes of diatrizoate and its deiodinated derivative, were investigated in neutral and acidic medium. A total deiodination of diatrizoate was rapidly achieved in both media along with a slower reduction of the amido groups, as shown by LC-MS/MS anal. of byproducts. The biodegradability of the solutions was estimated by the evaluation of the BOD5/COD ratio. Results show that it was improved after the electroreduction performed in acidic medium. This result was confirmed by a biol. treatment on activated sludge over a 21 days period, leading to mineralization yields of 46% and 68% for diatrizoate and 3,5-diacetamidobenzoic acid, resp., after the electroreduction process.

Separation and Purification Technology published new progress about Amide group. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Application In Synthesis of 117-96-4.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Zhou, Lei published the artcileInvestigations of diatrizoate degradation by photo-activated persulfate, Related Products of isoquinoline, the main research area is diatrizoate UV photodegradation persulfate hydroxyl.

The widespread occurrence of iodinated X-ray contrast media (ICMs) in aquatic systems poses potential risks to ecol. system and human health. The present study investigated the degradation kinetics and mechanisms of a typical ICMs, diatrizoate (DTZ), by using simulated sunlight (from a solar simulator Suntest CPS+) activated persulfate (PS) oxidation process. The influence of key kinetic factors, such as PS concentrations, pH, dissolved organic matter (DOM), bicarbonate and chloride ions was evaluated. The reaction pathways and mechanisms were proposed based on photoproducts identification using HPLC-MS. UV/PS was found to be more efficient than UV/H2O2. Sulfate radicals (SO·-4) was the dominant reactive species in the oxidation process, and the second-order rate constant of sulfate radical with DTZ was calculated as 1.90 × 109 M-1s-1 based on laser flash photolysis (LFP) experiments The results indicated that increasing initial PS concentration favored the decomposition of DTZ; whereas, degradation of DTZ was not affected by pH change ranging from 4.5 to 8.5. DOM inhibited DTZ removal rate, while, bicarbonate enhanced it, and chloride ions induced a neg. effect above 500 mM. Major oxidation pathways including deiodination-hydroxylation, decarboxylation- hydroxylation and side chain cleavage were proposed, and detailed underlying mechanisms were also discussed. We suggest a direct photodegradation of primary intermediates generated by SO·-4 attack. These findings demonstrate that halogenated pollutants can readily react with SO·-4 to form light-absorbing intermediates (ranging from 350 to 500 nm). Thus, this activation method could be a promising approach in the removal of ICMs.

Chemical Engineering Journal (Amsterdam, Netherlands) published new progress about Deiodination. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Related Products of isoquinoline.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Yan, Mingquan published the artcileElectrochemical reductive dehalogenation of iodine-containing contrast agent pharmaceuticals: Examination of reactions of diatrizoate and iopamidol using the method of rotating ring-disc electrode (RRDE), Recommanded Product: Diatrizoic Acid, the main research area is diatrizoate iopamidol electrochem reductive dehalogenation water purification; Diatrizoate; Electrochemical; Iodine; Iopamidol; NOM; Rotating ring-disc electrode.

This study examined the electrochem. (EC) reduction of iodinated contrast media (ICM) exemplified by iopamidol and diatrizoate. The method of rotating ring-disc electrode (RRDE) was used to elucidate rates and mechanisms of the EC reactions of the selected ICMs. Experiments were carried at varying hydrodynamic conditions, concentrations of iopamidol, diatrizoate, natural organic matter (NOM) and model compounds (resorcinol, catechol, guaiacol) which were used to examine interactions between products of the EC reduction of ICMs and halogenation-active species. The data showed that iopamidol and diatrizoate were EC-reduced at potentials < -0.45 V vs. s.c.e. In the range of potentials -0.65 to -0.85 V their reduction was mass transfer-controlled. The presence of NOM and model compounds did not affect the EC reduction of iopamidol and diatrizoate but active iodine species formed as a result of the EC-induced transformations of these ICMs reacted readily with NOM and model compounds These data provide more insight into the nature of generation of iodine-containing byproducts in the case of reductive degradation of ICMs. Water Research published new progress about Deiodination. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Recommanded Product: Diatrizoic Acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Xu, Haodan published the artcileThiourea Dioxide Coupled with Trace Cu(II): An Effective Process for the Reductive Degradation of Diatrizoate, Application In Synthesis of 117-96-4, the main research area is thiourea dioxide copper reductive degradation diatrizoate wastewater; Cu(I) complexes; deiodination; diatrizoate; hospital wastewater; reduction reaction; refractory X-ray contrast media compounds; thiourea dioxide; trace concentrations of copper.

Diatrizoate, a refractory ionic iodinated X-ray contrast media (ICM) compound, cannot be efficiently degraded in a complex wastewater matrix even by advanced oxidation processes. We report in this research that a homogeneous process, thiourea dioxide (TDO) coupled with trace Cu(II) (several micromoles, ubiquitous in some wastewater), is effective for reductive deiodination and degradation of diatrizoate at neutral pH values. Specifically, the molar ratio of iodide released to TDO consumed reached 2 under ideal exptl. conditions. TDO eventually decomposed into urea and sulfite/sulfate. Based on the results of diatrizoate degradation, TDO decomposition, and Cu(I) generation and consumption during the TDO-Cu(II) reaction, we confirmed that Cu(I) is responsible for diatrizoate degradation However, free Cu(I) alone did not work. It was proposed that Cu(I) complexes are actual reactive species toward diatrizoate. Inorganic anions and effluent organic matter neg. influence diatrizoate degradation, but by increasing the TDO dosage, as well as extending the reaction time, its degradation efficiency can still be guaranteed for real hospital wastewater. This reduction reaction could be potentially useful for in situ deiodination and degradation of diatrizoate in hospital wastewater before discharge into municipal sewage networks.

Environmental Science & Technology published new progress about Deiodination. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Application In Synthesis of 117-96-4.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Dong, Huiyu published the artcileOxidation of iopamidol with ferrate (Fe(VI)): Kinetics and formation of toxic iodinated disinfection by-products, COA of Formula: C11H9I3N2O4, the main research area is ferrate iopamidol oxidation toxic iodinated disinfection byproduct kinetics formation; Ferrate; Iodinated disinfection by-products; Iopamidol; Kinetics.

Presence of iodinated X-ray contrast media (ICMs) in source water is of high concern, because of their potential to form highly toxic iodinated disinfection byproducts (I-DBPs). This study investigated kinetics, mechanisms and products for oxidation of one ICMs, iopamidol (IPM) by ferrate (Fe(VI)). The obtained apparent second-order rate constants for oxidation of IPM by Fe(VI) ranged from 0.7 M-1 s-1 to 74.6 M-1 s-1 at pH 6.0-10.0, which were highly dependent on pH. It was found that the oxidation of IPM by Fe(VI) led to the formation of highly toxic I-DBPs. Iodoform (IF), iodoacetic acid and triiodoacetic acid formations were observed during the oxidation and IF dominated the formed I-DBPs. The formation of I-DBPs was also governed by pH and the maximum formation of I-DBPs occurred at pH 9.0. Transformation pathways of IPM by Fe(VI) oxidation were speculated to proceed through deiodination, amide hydrolysis and oxidation of amine reactions. The deiodination reaction during the oxidation of IPM by Fe(VI) contributed to the formation of I-DBPs. The formation of I-DBPs during the oxidation of IPM by Fe(VI) was significantly higher than those of iohexol, diatrizoate and iopromide, which was consistent with the lowest MO energy gap of IPM. Although Fe(VI) is considered as a green oxidant, the formation of highly toxic I-DBPs during the oxidation of IPM should receive great attention.

Water Research published new progress about Deiodination. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, COA of Formula: C11H9I3N2O4.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Nguyen, Vo Thanh Phuong published the artcileUrine iodide determination by ion-pair reversed-phase high performance liquid chromatography and pulsed amperometric detection, COA of Formula: C11H9I3N2O4, the main research area is urine iodide ion pair reversed phase HPLC pulsed amperometry.

A sensitive and specific ion-pair reversed-phase HPLC method for urinary iodine anal. is described. This method is based on pulsed amperometric detection (PAD) using a silver working electrode (HPLC-PAD), which improves peak shape, electrode stability as well as linearity and reproducibility. A two-step extraction process consisting of solid phase extraction (SPE) and liquid-liquid extraction with dichloromethane was added to improve sample purification which is essential using PAD. Treated samples were eluted on a C18 column, using a phosphate buffer containing ion-pairing reagent tetrabutylammonium and 5% MeOH. The calibration standard curves were linear up to 500 μg/L and within-run and between-run coefficients of variation (CVs) were <6% with the quantification limit fixed at 6 μg/L. Accuracy, expressed as recovery, ranged from 94% to 104%. Comparison with the Technicon Automated analyzer acid digestion (AA) method resulted in a high correlation (r = 0.9916). Due to a low quantification limit and high sample throughput, the proposed technique appears suitable for both epidemiol. and clin. follow-up studies. Talanta published new progress about Homo sapiens. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, COA of Formula: C11H9I3N2O4.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem