Non-Targeted Analysis of Environmental Contaminants and Their Associations with Semen Health Factors in Men from New York City

Environment & Health, Journal Year: 2024, Volume and Issue: 3(2), P. 164 - 176

Published: Nov. 3, 2024

Characterizing the chemical composition of semen can provide valuable insights into exposome and environmental factors that directly affect seminal overall health. In this study, we compared molecular profiles 45 donated samples from general population New York City participants examined correlation between in fertility parameters, i.e., sperm concentration, motility, morphology, volume. Samples were prepared using a protein precipitation procedure analyzed liquid chromatography (LC) coupled to high-resolution mass spectrometry (HRMS). Non-targeted analysis (NTA) revealed 18 chemicals not previously reported human studies, with 3-hydroxyoctanedioic acid, cosmetic additive, emerging as plausible candidate found be at higher levels cases vs controls (p < 0.01) associated adverse motility morphology. Four level 1 identified compounds have associations health parameters; dibutyl phthalate 2-aminophenol negatively impacted 4-nitrophenol was low while palmitic acid both morphology This study aims utilize NTA understand association contaminants concern (CECs) along full profile find trends separating poor normal parameters each other chemically. Our results suggest collective effects many CECs could adversely quality.

Language: Английский

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Modeling the ionization efficiency of small molecules in positive electrospray ionization using molecular dynamics simulations

Published: Aug. 26, 2024

Technological advancements in liquid chromatography (LC) electrospray ionization (ESI) high resolution mass spectrometry (HRMS) have made it an increasingly popular analytical technique non-targeted analysis (NTA) of environmental and biological samples. One critical limitation current methods NTA is the lack available standards for many compounds detected Computational approaches can provide estimates concentrations by modeling efficiency a compound expressed as relative response factor (RRF). In this paper, we explore application molecular dynamics (MD) development predictive model RRF. We obtained measurements RRF 48 with LC - quadrupole time-of-flight (QTOF) MS calculated their dividing observed peak areas concentrations. used CGenFF force field to generate topologies GROMACS conduct simulations (t = 1 ns). Lennard-Jones Coulomb interactions between analytes all other molecules ESI droplet, which were then construct multilinear regression predicting The best performing showed coefficient determination (R2) 0.82 mean absolute error (MAE) 0.13 log units. This performance comparable models including machine learning models. While there need further evaluation diverse chemical structures, our approach great promise predictions

Language: Английский

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Modeling the ionization efficiency of small molecules in positive electrospray ionization

Published: Aug. 30, 2024

Technological advancements in liquid chromatography (LC) electrospray ionization (ESI) high resolution mass spectrometry (HRMS) have made it an increasingly popular analytical technique non-targeted analysis (NTA) of environmental and biological samples. One critical limitation current methods NTA is the lack available standards for many compounds detected Computational approaches can provide estimates concentrations by modeling efficiency a compound expressed as relative response factor (RRF). In this paper, we explore application molecular dynamics (MD) development predictive model RRF. We obtained measurements RRF 48 with LC - quadrupole time-of-flight (QTOF) MS calculated their dividing observed peak areas concentrations. used CGenFF force field to generate topologies GROMACS conduct simulations (t = 1 ns). Lennard-Jones Coulomb interactions between analytes all other molecules ESI droplet, which were then construct multilinear regression predicting The best performing showed coefficient determination (R2) 0.82 mean absolute error (MAE) 0.13 log units. This performance comparable models including machine learning models. While there need further evaluation diverse chemical structures, our approach great promise predictions

Language: Английский

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Non-Targeted Assessment of Environmental Contaminants and their Correlations with Semen Health Factors in New York City

Published: Sept. 2, 2024

Characterizing chemical composition of semen can provide valuable insights into the exposome and environmental factors that directly affect seminal overall health. In this study, we compared molecular profiles 45 donated samples from general population New York City participants examined correlation between in vs. fertility parameters, i.e., sperm count, morphology, motility volume. Samples were prepared using a protein precipitation procedure analyzed liquid chromatography (LC) high-resolution mass spectrometry (HRMS). Non-targeted analysis (NTA) revealed eighteen chemicals not previously reported human studies, with 3-hydroxyoctanedioic acid, cosmetic additive, emerging as plausible candidate found to be at higher levels cases controls (p < 0.01) associated adverse morphology. This study aims first its kind utilize NTA understand association contaminants concern (CECs) along full profile find trends separating poor normal health parameters each other chemically. Our results suggest collective effects many CECs could adversely quality.

Language: Английский

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Suspect and non-targeted screening of chemical pollutants in Botswana's aquatic environments

Emerging contaminants, Journal Year: 2024, Volume and Issue: 10(3), P. 100377 - 100377

Published: May 24, 2024

Chemical pollution in the aquatic systems of Botswana has been sparsely studied despite its potential ecological importance. Here, we perform a study water samples collected from 13 locations distributed across to obtain first overview nature and distribution chemical contaminants country's environment. High resolution mass spectrometry was applied using non-targeted suspect screening methods qualitatively analyse samples. A total 114 emerging concern (CECs) were identified including 68 (59.6 %) pharmaceuticals pharmaceutical metabolites; 16 (14.2 pesticides; (11.4 psychoactive compounds 11 (9.7 industrial chemicals intermediates lastly, 5 (4.4 personal care products. Allopurinol, 3,4-dimethylmethcathinone, diazolidinyl urea represented most commonly detected pharmaceutical, drug product, respectively. The pesticide dodemorph three (stearamide, pthalic acid bis(2-ethylhexyl) phthalate) all obtained. 90 CECs receiving (from 7 sample locations), 75 wastewater 3 locations) 60 surface 9 locations). Of detected, only 8 had environmental acquired previously. We discuss variations frequency pollutants this work geographical context. results indicate that Botswana's are subject pollution, treatment order mitigate potentially harmful effects on both human ecosystems, more investigations required correctly identify, track tackle sources pollution.

Language: Английский

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Modeling the relative response factor of small molecules in positive electrospray ionization

RSC Advances, Journal Year: 2024, Volume and Issue: 14(50), P. 37470 - 37482

Published: Jan. 1, 2024

This study introduces a novel computational method for modeling the ionization efficiency of small molecules in positive electrospray ionization, designed to facilitate semi-quantification chemicals absence analytical standards.

Language: Английский

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