QSAR study of the toxicity of nitrobenzene derivatives towards Daphnia magna, Chlorella pyrenoidosa and Photobacterium phosphoreum

Deneer, J.W.; Leeuwen, Cornelis van; Seinen, Willem; Maas-Diepeveen, J.L.; Hermens, Joop L. M.

doi:10.1016/0166-445x(89)90007-6

Cited by 54 publications

(41 citation statements)

References 20 publications

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“…2,6-DNT was also less toxic than TNT to a mysid shrimp (Nipper et al 2001) and to cladocerans (Liu et al 1983c), but was more toxic to TNT to sea urchin embryos (Nipper et al 2001). The isomer 2,6-DNT was more toxic than 2,4-DNT to cladocerans (Liu et al 1983c), polychaetes, and sea urchin embryos (Nipper et al 2001), but 2,4-DNT was more toxic than 2,6-DNT to mysid shrimp (Nipper et al 2001) and cladocerans (Deneer et al 1989).…”

Section: Toxicity Of MC To Invertebrates 1131 Nitroaromatic Mcmentioning

confidence: 99%

Review and synthesis of evidence regarding environmental risks posed by munitions constituents (MC) in aquatic systems

Lotufo¹,

Chappell²,

Price³

et al. 2017

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Underwater military munitions (UWMM) may pose a risk to aquatic environments because they typically contain munitions constituents (MC) such as 2,4,6-trinitrotoluene (TNT) and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). If UWMM become corroded or breaches, the fill material may leak or dissolve into the surrounding environment, which could potentially adversely affecting affect the exposed biota. In large part, because of the high cost and complexity associated with sampling MC at UWMM sites, detailed and reliable information about MC in water, sediment, and biota is available for only a few sites, and therefore temporal and spatial uncertainties persist. Examination of available data indicates that concentrations of MC in water and sediment were largely below detection or were relatively low (e.g., parts per billion), with higher concentrations being highly localized and typically near a point source. These findings were in accordance with predictive modeling and with fate studies. Available toxicity data derived for a variety of freshwater and marine species were compiled and used to derive interim water quality criteria and protective values derived from species sensitivity distributions. Toxicity varied widely across a diversity of MC and species. For most aquatic sites, MC contamination in sediment and in the watercolumn presents low risk to the resident biota.

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Section: Toxicity Of MC To Invertebrates 1131 Nitroaromatic Mcmentioning

confidence: 99%

Review and synthesis of evidence regarding environmental risks posed by munitions constituents (MC) in aquatic systems

Lotufo¹,

Chappell²,

Price³

et al. 2017

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“…The use of multiple endpoints is becoming increasingly widespread in QSARs, in both drug design and environmental sciences (Deneer et al 1987(Deneer et al , 1989Nendza and Müller 2000;Sjöström et al 1997;Verhaar et al 1994). And, as discussed above, a multitude of chemical descriptors is often favorable and tends to stabilize the description of the chemical properties of the compounds.…”

Section: Demands On the X-data (Chemical Descriptors) Andy-data (Biolmentioning

confidence: 99%

“…The 15 compounds were characterized using eight descriptor variables [boiling point (Bp), melting point (Mp), density (eta), log P, σ -, HOMO (energy of the highest occupied molecular orbital), LUMO, and hardness). In total, eight biological responses were available (Deneer et al 1987(Deneer et al , 1989. These are primarily related to toxicity toward the four aquatic species Poecilia reticulata, Daphnia magna, Chlorella pyrenoidosa, and Photobacterium phosphoreum.…”

Section: Informative Model Parametersmentioning

confidence: 99%

Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.

Eriksson

Jaworska

Worth

et al. 2003

Environ Health Perspect

1,185

847

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This article provides an overview of methods for reliability assessment of quantitative structure-activity relationship (QSAR) models in the context of regulatory acceptance of human health and environmental QSARs. Useful diagnostic tools and data analytical approaches are highlighted and exemplified. Particular emphasis is given to the question of how to define the applicability borders of a QSAR and how to estimate parameter and prediction uncertainty. The article ends with a discussion regarding QSAR acceptability criteria. This discussion contains a list of recommended acceptability criteria, and we give reference values for important QSAR performance statistics. Finally, we emphasize that rigorous and independent validation of QSARs is an essential step toward their regulatory acceptance and implementation.

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“…Tadpoles were more tolerant than fish. Daphnia magna (immobilization endpoint) was more sensitive than fish (survival endpoint) and 2,4-DNT was substantially more potent than 2,6-DNT to that species (Deneer et al 1989). When the common carp (Cyprinus carpio) was exposed to 2,4-DNT for 7 or 15 d, significant sublethal effects on the hepatosomatic index (at 0.5 mg L -1 after 7 d), enzyme activity (at 0.1 mg L -1 after 7d), energy reserves (at 1.0 mg L -1 after 4 d) and relative condition factor (at 0.1 mg L -1 after 15 d) were reported (Xu and Jing 2012).…”

Section: Toxicity Of Nitroaromatic MCmentioning

confidence: 99%

Summary Review of the Aquatic Toxicology of Munitions Constituents

Lotufo¹,

Rosen²,

Wild³

et al. 2013

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Military munitions are present in waters around the world, including those waters located at current and former Department of Defense sites. This report provides a review of the aquatic ecotoxicology of munitions constituents (MC), including nitroaromatics (2,4,6-trinitrotoluene (TNT), dinitrotoluenes (DNTs), 1,3,5-trinitrobenzene (TNB), 2,4,6-trinitrophenylmethylnitramine (tetryl) and 2,4,6-trinitrophenol (picric acid)); nitrate esters (nitrocellulose (NC), pentaerythritoltetranitrate (PETN), nitroglycerine (NG)); and nitramines (hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)). The major focus of this report is on the fate and effects of MC in the marine environment. Most MC observed in this study rapidly degraded in aqueous exposure systems and nitroaromatics showed a significant binding affinity with organic matter. To support the assessment of risk from MC in aquatic environments, laboratory-based toxicity data have been derived for a variety of aquatic species for both lethal and sublethal exposure endpoints using spiked water or sediment. Frequently, unrealistically high concentrations were used to derive toxicity benchmarks. In general, nitramines were less toxic than nitroaromatics, with a wide range of sensitivity among species. MC are weakly hydrophobic and bioaccumulative potential was low, as expected. High elimination rates for MC resulted in a virtually complete loss of body residue within hours to days following transfer to clean water. Uptake of TNT resulted in the substantial formation of bound residues. For fish, aqueous exposure was the dominant route of exposure to explosive compounds, with dietary uptake providing only minimal contribution. More realistic exposures using Composition B and multiple species found the presence of munitions in aquatic environments unlikely to result in biological effects. Verification of this conclusion should be pursued by determining site-specific exposure risk.

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QSAR study of the toxicity of nitrobenzene derivatives towards Daphnia magna, Chlorella pyrenoidosa and Photobacterium phosphoreum

Cited by 54 publications

References 20 publications

Review and synthesis of evidence regarding environmental risks posed by munitions constituents (MC) in aquatic systems

Review and synthesis of evidence regarding environmental risks posed by munitions constituents (MC) in aquatic systems

Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.

Summary Review of the Aquatic Toxicology of Munitions Constituents

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