4.7 Article

Chemical similarity and machine learning-based approaches for the prediction of aquatic toxicity of binary and multicomponent pharmaceutical and pesticide mixtures against Aliivibrio fischeri

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Engineering, Environmental

Ecotoxicological QSTR and QSTTR Modeling for the Prediction of Acute Oral Toxicity of Pesticides against Multiple Avian Species

Rajendra Kumar Mukherjee et al.

Summary: This study focuses on the impact of increasing pesticide use on avian ecosystems, developing models to assess toxicity on different bird species. It was found that electronegative and lipophilic features enhance pesticide toxicity, while hydrophilic features have a detrimental impact. The models can be utilized for pesticide risk assessment and early warning.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2022)

Article Chemistry, Multidisciplinary

A novel quantitative read-across tool designed purposefully to fill the existing gaps in nanosafety data

Mainak Chatterjee et al.

Summary: With the increasing number of engineered nanomaterials and nanoparticles in the field of nanotechnology, there is a need to predict their toxicity using quantitative read-across methodology. The new approach has been successfully validated for toxicity prediction of newly synthesized nanoparticles, demonstrating its efficiency and accuracy in risk assessments.

ENVIRONMENTAL SCIENCE-NANO (2022)

Article Automation & Control Systems

Quantitative predictions from chemical read-across and their confidence measures

Arkaprava Banerjee et al.

Summary: In this study, a similarity-based read-across algorithm for predicting toxicity of untested compounds was developed. The results indicated that weighted standard deviation of predicted response values is the most deterministic feature for reliability of predictions. These reliability measures provide greater confidence in the quality of quantitative predictions from the chemical read-across tool for new query compounds.

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2022)

Article Biochemistry & Molecular Biology

First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability

Arkaprava Banerjee et al.

Summary: In this study, the RASAR approach is applied for quantitative predictions for the first time, demonstrating improved performance over the traditional QSAR model. The use of additional error and similarity measures, combined with the development of new partial least squares models, enhances the quality of predictions. The introduction of a new similarity-based concordance measure further contributes to the model quality. The q-RASAR models provide easy interpretation and indicate quantitative contributions of important chemical features.

MOLECULAR DIVERSITY (2022)

Article Chemistry, Multidisciplinary

Systematic QSAR and iQCCR modelling of fused/non-fused aromatic hydrocarbons (FNFAHs) carcinogenicity to rodents: reducing unnecessary chemical synthesis and animal testing

Feifan Li et al.

Summary: This study developed a series of quantitative structure-activity relationship (QSAR) models and interspecies quantitative carcinogenicity-carcinogenicity relationship (iQCCR) models to predict the carcinogenicity of fused/non-fused aromatic hydrocarbons (FNFAHs) to rodents. These models demonstrated good predictive performance and can be used to predict the carcinogenic potency of hundreds of unknown compounds.

GREEN CHEMISTRY (2022)

Article Environmental Sciences

Toxicity of binary mixtures of pesticides and pharmaceuticals toward Vibrio fischeri: Assessment by quantitative structure-activity relationships

M. Sigurnjak Bures et al.

Summary: The study focuses on developing QSAR models to predict the toxicity of binary mixtures towards bioluminescent bacteria Vibrio fischeri. The models successfully predict toxicity and identify factors influencing toxicity levels. The analysis of descriptors in the models provides insight into toxic mechanisms of binary systems.

ENVIRONMENTAL POLLUTION (2021)

Article Environmental Sciences

Chemometric QSAR modeling of acute oral toxicity of Polycyclic Aromatic Hydrocarbons (PAHs) to rat using simple 2D descriptors and interspecies toxicity modeling with mouse

Guohui Sun et al.

Summary: The study developed computational methods for evaluating acute oral toxicity of PAHs in rats, identified main influencing factors, compared with existing predictions, and demonstrated the prediction reliability.

ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY (2021)

Article Environmental Sciences

Concentration Addition, Independent Action, and Quantitative Structure-Activity Relationships for Chemical Mixture Toxicities of the Disinfection By products of Haloacetic Acids on the Green Alga Raphidocelis subcapitata

Li-Tang Qin et al.

Summary: The study investigated the toxicological interactions of HAA mixtures in green algae and predicted DBP mixture toxicities based on different models. Results showed that mixture effects were synergistic in 47.1% and antagonistic in 25%, while additive effects were only observed in 27.9% of experiments. Predictive models failed to accurately predict mixture toxicity.

ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY (2021)

Article Engineering, Environmental

Prediction of aquatic toxicity of chemical mixtures by the QSAR approach using 2D structural descriptors

Mainak Chatterjee et al.

Summary: This paper developed QSAR models for predicting aquatic toxicity, using Partial Least Squares regression as a statistical tool. The models were based on structural features of individual chemicals and mixture components, with quality assessed by strict validation parameters. The final models are robust, highly predictive, and mechanistically interpretable for predicting toxicity of untested chemical mixtures within the domain of applicability.

JOURNAL OF HAZARDOUS MATERIALS (2021)

Article Environmental Sciences

Predicting acute contact toxicity of organic binary mixtures in honey bees (A. mellifera) through innovative QSAR models

Edoardo Carnesecchi et al.

SCIENCE OF THE TOTAL ENVIRONMENT (2020)

Article Engineering, Environmental

In vivo toxicity of nitroaromatic compounds to rats: QSTR modelling and interspecies toxicity relationship with mouse

Yuxing Hao et al.

JOURNAL OF HAZARDOUS MATERIALS (2020)

Review Agriculture, Dairy & Animal Science

How Can Systematic Reviews Teach Us More about the Implementation of the 3Rs and Animal Welfare?

Merel Ritskes-Hoitinga et al.

ANIMALS (2019)

Review Medicine, General & Internal

The Lancet Commission on pollution and health

Philip J. Landrigan et al.

LANCET (2018)

Article Environmental Sciences

Vibrio fischeri bioluminescence inhibition assay for ecotoxicity assessment: A review

Mazhar Abbas et al.

SCIENCE OF THE TOTAL ENVIRONMENT (2018)

Article Environmental Sciences

Environmentally Relevant Chemical Mixtures of Concern in Waters of United States Tributaries to the Great Lakes

Sarah M. Elliott et al.

INTEGRATED ENVIRONMENTAL ASSESSMENT AND MANAGEMENT (2018)

Article Biochemistry & Molecular Biology

Prediction of the Toxicity of Binary Mixtures by QSAR Approach Using the Hypothetical Descriptors

Ting Wang et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2018)

Review Chemistry, Multidisciplinary

Pharmaceuticals in the environment - A short review on options to minimize the exposure of humans, animals and ecosystems

Stephanie Klatte et al.

SUSTAINABLE CHEMISTRY AND PHARMACY (2017)

Letter Environmental Sciences

Concentration addition and response addition to analyze mixture toxicity: Is it worth testing?

Yuichi Iwasaki et al.

ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY (2016)

Article Environmental Sciences

Environmental risk analysis and prioritization of pharmaceuticals in a developing world context

Fatima Mansour et al.

SCIENCE OF THE TOTAL ENVIRONMENT (2016)

Review Chemistry, Multidisciplinary

In silico toxicology: computational methods for the prediction of chemical toxicity

Arwa B. Raies et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2016)

Article Multidisciplinary Sciences

Inclusion of emerging organic contaminants in groundwater monitoring plans

Lucrezia Lamastra et al.

METHODSX (2016)

Article Medicine, Legal

A strategy for structuring and reporting a read-across prediction of toxicity

T. W. Schultz et al.

REGULATORY TOXICOLOGY AND PHARMACOLOGY (2015)

Review Biotechnology & Applied Microbiology

Reliable predictive computational toxicology methods for mixture toxicity: toward the development of innovative integrated models for environmental risk assessment

Jongwoon Kim et al.

REVIEWS IN ENVIRONMENTAL SCIENCE AND BIO-TECHNOLOGY (2013)

Article Chemistry, Analytical

Occurrence, distribution and bioaccumulation of antibiotics in the Haihe River in China

Lihong Gao et al.

JOURNAL OF ENVIRONMENTAL MONITORING (2012)

Article Automation & Control Systems

Further exploring rm2 metrics for validation of QSPR models

Probir Kumar Ojha et al.

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2011)

Review Biodiversity Conservation

Veterinary antibiotics in the aquatic and terrestrial environment

Nicole Kemper

ECOLOGICAL INDICATORS (2008)

Article Chemistry, Medicinal

y-Randomization and its variants in QSPR/QSAR

Christoph Ruecker et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)

Article Management

Stepwise selection of variables in data envelopment analysis: Procedures and managerial perspectives

Janet M. Wagner et al.

EUROPEAN JOURNAL OF OPERATIONAL RESEARCH (2007)

Article Chemistry, Medicinal

Mini-Review on Chemical Similarity and Prediction of Toxicity

Ana Gallegos Saliner

CURRENT COMPUTER-AIDED DRUG DESIGN (2006)

Article Chemistry, Multidisciplinary

QSTR with extended topochemical atom indices. 2. Fish toxicity of substituted benzenes

K Roy et al.

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)

Article Automation & Control Systems

Informative PLS score-loading plots for process understanding and monitoring

R Ergon

JOURNAL OF PROCESS CONTROL (2004)

Article Engineering, Environmental

Pharmaceuticals, hormones, and other organic wastewater contaminants in US streams, 1999-2000: A national reconnaissance

DW Kolpin et al.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2002)