Estimating the toxicities of organic chemicals to bioluminescent bacteria and activated sludge

Ren, Shijin; Frymier, Paul D.

doi:10.1016/s0043-1354(02)00153-7

Cited by 61 publications

(33 citation statements)

References 22 publications

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“…Parameters like dipole moment, LUMO energy, hardness and electrophilicity were considered to predict model, since these parameters are widely used to describe the stability, toxicity and reactivity of the chemical compounds (Kapur et al, 2000). We also considered the hydrophobicity, as many authors reported the quantitative correlation of toxicity, activity and metabolism of the compounds with the octanol-water distribution coefficient descriptor (Bundy et al, 2001, Ren and Frymier, 2002, Worgan et al, 2003. In order to establish a better predictability, PLS based QSAR study was performed by considering experimentally observed values (pIC 50 ), along with various descriptors, are presented in Tables 1.…”

Section: Qsar Models For Inhibitor Activitymentioning

confidence: 99%

In silico ADME/T and 3D QSAR analysis of KDR inhibitors

Hosen¹,

Dash²,

Khatun³

et al. 2017

J App Pharm Sci

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Tyrosine kinases (KDR) have been considered as a potential targets for the design of new anticancer agents. Recently, a series of N-4-chlorophenylnaphthamides has been reported with KDR inhibitory activity. In order to demonstrate the pharmacokinetics and the relationship between the structures and their inhibition of KDR, 3D-QSAR and in silico ADME/T analysis were performed on a dataset of 13 compounds. Quantum chemical parameters such as LUMO energy, HOMO energy, ionization energy (I), electron affinity (A), chemical potential (μ), hardness (η) and electrophilicity (χ) of the compounds are calculated by using semi-empirical SCF-MO method at PM3 level of theory and various SlogP descriptors from MOE software. In silico ADME/T analysis was performed by using different software's Discovery Studio 2.5, TOPKAT and QikProp 4.3. From in silico ADME and Toxicity studies, it was revealed that selected derivatives have good oral absorption rate and metabolism with no BBB penetration. QSTR (Quantitative Structure Toxicity Relationship) studies by using TOPAK in various computational animal models, showed high LD50 values and the compounds are found to be noncarcenogenic. Moreover, three different QSAR models were generated by Partial Least Squares (PLS) Regression method having correlation coefficient (Q 2 ) of 0.86382, 0.84372, and 0.82629, respectively. These models conclude a significant relationship of KDR inhibition with dipole moment (D), LUMO energy (ELUMO), hardness (η) and electrophilicity (χ), and hydrophobicity of compounds, regarding N-4-chlorophenylnaphthamides.

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Section: Qsar Models For Inhibitor Activitymentioning

confidence: 99%

In silico ADME/T and 3D QSAR analysis of KDR inhibitors

Hosen¹,

Dash²,

Khatun³

et al. 2017

J App Pharm Sci

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“…These effects of toxicants lead to failed discharge contents (Arretxe et al, 1997;Davies, 2002). Because most of the world's wastewater is treated by the activated sludge process, assessing the toxicity of pollutants to activated sludge microorganisms is important (Ren and Frymier, 2002). Toxicity data specific to activated sludge microorganisms is scarce.…”

Section: Introductionmentioning

confidence: 99%

“…For example, the commonly used Microtox TM and Biotox TM assays are based on marine luminous bacteria (Kahru et al, 1996;Fernández-Alba et al, 2002a, 2002bRen and Frymier, 2002) that are not representative of activated sludge microbes. The single-species Shk1 assay based on the Shk1 bioluminescent bacterium is insufficiently representative of waste-degrading mixed microbial populations, even though the Shk1 organism originated from a wastewater treatment plant (Ren and Frymier, 2002).…”

Section: Introductionmentioning

confidence: 99%

Toxicities of triclosan, phenol, and copper sulfate in activated sludge

2005

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The effect of toxicants on the BOD degradation rate constant was used to quantitatively establish the toxicity of triclosan, phenol, and copper (II) against activated sludge microorganisms. Toxicities were tested over the following ranges of concentrations: 0-450 mg/L for phenol, 0-2 mg/L for triclosan, and 0-35 mg/L for copper sulfate (pentahydrate). According to the EC 50 values, triclosan was the most toxic compound tested (EC 50 ¼ 1.82 6 0.1 mg/L), copper (II) had intermediate toxicity (EC 50 ¼ 18.3 6 0.37 mg/L), and phenol was the least toxic (EC 50 ¼ 270 6 0.26 mg/L). The presence of 0.2% DMSO had no toxic effect on the activated sludge. The toxicity evaluation method used was simple, reproducible, and directly relevant to activated sludge wastewater treatment processes. ' 2005 Wiley Periodicals, Inc. Environ Toxicol 20: 160-164, 2005

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“…More recently, bio-tests with bioluminescence bacteria have been the focus of increased interest, because, although toxicity mechanisms differ greatly, any substance that has a toxic effect on one organism is noted to have a similar effect on others. Thus, the identification of luminescence inhibition is representative of the impact of a substance on more complex organisms (Ren and Frymier 2002;Parvez et al 2006). The standard bioluminescence inhibition test is done in accordance with either ISO 11348-3 or DIN 38412 L34 standards.…”

mentioning

confidence: 99%

The Determination of Single and Mixture Toxicity at High Concentrations of Some Acidic Pharmaceuticals via Aliivibrio fischeri

Dökmeci

İbar

2014

Environ. Process.

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Pharmaceutical and Personal Care Products (PPCPs) may cause serious and significant environmental pollution. Environmental analyses have detected pharmaceuticals in addition to conventional chemical pollutants. In our study, the acute toxicity of ibuprofen, naproxen, diclofenac, salicylic acid and substances that are mixtures themselves (INDS) on Aliivibrio fischeri bacterium were assessed with the use of ToxAlert ® . The selected materials are acidic in nature, highly polarized and widely sold over-the-counter analgesics. Doseresponse curves were drawn, and linear regression analyses and probit analyses determined their 50 %-effective concentrations (EC 50 ). The pharmaceuticals alone are unlikely to have acute impacts in aquatic environments. However, when evaluated in combination with A. fischeri bacterium, the acute toxicity of the INDS mixture was EC 50 7.09±5.1 mg/L and the acute toxicity of TUs was 14.10, which indicates their very toxic quality for organisms. Since the target components do not exist in isolation, we should primarily consider the toxicity of the mixture only at high concentrations.

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Estimating the toxicities of organic chemicals to bioluminescent bacteria and activated sludge

Cited by 61 publications

References 22 publications

In silico ADME/T and 3D QSAR analysis of KDR inhibitors

In silico ADME/T and 3D QSAR analysis of KDR inhibitors

Toxicities of triclosan, phenol, and copper sulfate in activated sludge

The Determination of Single and Mixture Toxicity at High Concentrations of Some Acidic Pharmaceuticals via Aliivibrio fischeri

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