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An in silico algal toxicity model with a wide applicability potential for industrial chemicals and pharmaceuticals

https://doi.org/10.1002/etc.3620
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/(sici)1521-3773(19991004)38:19<2894::aid-anie2894>3.0.co;2-fopenalex-snapshot
“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
inferredcites →https://doi.org/10.1002/9783527613106openalex-snapshot
Handbook of Molecular Descriptors
inferredcites →https://doi.org/10.1002/etc.1782openalex-snapshot
First toxicity data of chlorophenols on marine alga Dunaliella tertiolecta: Correlation of marine algal toxicity with hydrophobicity and interspecies toxicity relationships
inferredcites →https://doi.org/10.1002/ieam.69openalex-snapshot
Potential application of ecological models in the European environmental risk assessment of chemicals I: Review of protection goals in EU directives and regulations
inferredcites →https://doi.org/10.1002/jcc.23361openalex-snapshot
QSARINS: A new software for the development, analysis, and validation of QSAR MLR models
inferredcites →https://doi.org/10.1002/jcc.23576openalex-snapshot
QSARINS‐chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS
inferredcites →https://doi.org/10.1002/minf.201000061openalex-snapshot
Best Practices for QSAR Model Development, Validation, and Exploitation
inferredcites →https://doi.org/10.1002/minf.201200075openalex-snapshot
QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo‐)triazoles on Algae
inferredcites →https://doi.org/10.1002/qsar.200630010openalex-snapshot
QSTR Study of Small Organic Molecules AgainstTetrahymena pyriformis
inferredcites →https://doi.org/10.1007/s00894-007-0233-4openalex-snapshot
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
inferredcites →https://doi.org/10.1007/s00894-014-2508-xopenalex-snapshot
Quantile regression model for a diverse set of chemicals: application to acute toxicity for green algae
inferredcites →https://doi.org/10.1016/j.chemolab.2011.03.011openalex-snapshot
Further exploring r metrics for validation of QSPR models
inferredcites →https://doi.org/10.1016/j.chemolab.2015.04.013openalex-snapshot
On a simple approach for determining applicability domain of QSAR models
inferredcites →https://doi.org/10.1016/j.chemolab.2016.01.008openalex-snapshot
Be aware of error measures. Further studies on validation of predictive QSAR models
inferredcites →https://doi.org/10.1016/j.chemosphere.2011.05.023openalex-snapshot
Toxicity of 58 substituted anilines and phenols to algae Pseudokirchneriella subcapitata and bacteria Vibrio fischeri: Comparison with published data and QSARs
inferredcites →https://doi.org/10.1016/j.chemosphere.2013.06.088openalex-snapshot
Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata
inferredcites →https://doi.org/10.1016/j.chemosphere.2014.05.040openalex-snapshot
Evaluation of toxicity data to green algae and relationship with hydrophobicity
inferredcites →https://doi.org/10.1016/j.chemosphere.2015.06.063openalex-snapshot
Predicting aquatic toxicities of chemical pesticides in multiple test species using nonlinear QSTR modeling approaches
inferredcites →https://doi.org/10.1016/j.ecoenv.2008.09.002openalex-snapshot
Rapid toxicity prediction of organic chemicals to Chlorella vulgaris using quantitative structure–activity relationships methods
inferredcites →https://doi.org/10.1016/j.ecoenv.2012.12.016openalex-snapshot
Assessment and modeling of the novel toxicity data set of phenols to Chlorella vulgaris
inferredcites →https://doi.org/10.1016/j.jmgm.2012.06.002openalex-snapshot
Quantitative structure–activity relationships (QSARs) using the novel marine algal toxicity data of phenols
inferredcites →https://doi.org/10.1016/j.jmgm.2014.10.006openalex-snapshot
3D-MoRSE descriptors explained
inferredcites →https://doi.org/10.1016/s1093-3263(01)00123-1openalex-snapshot
Beware of q2!
inferredcites →https://doi.org/10.1021/acs.jcim.6b00088openalex-snapshot
A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology
inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot
On Outliers and Activity CliffsWhy QSAR Often Disappoints
inferredcites →https://doi.org/10.1021/ci200211nopenalex-snapshot
Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient
inferredcites →https://doi.org/10.1021/tx0342518openalex-snapshot
Assessment and Modeling of the Toxicity of Organic Chemicals to Chlorella vulgaris: Development of a Novel Database
inferredcites →https://doi.org/10.1021/tx400371wopenalex-snapshot
Multispecies QSAR Modeling for Predicting the Aquatic Toxicity of Diverse Organic Chemicals for Regulatory Toxicology
inferredcites →https://doi.org/10.1039/c1em10552copenalex-snapshot
Toxicity of propargylic alcohols on green alga—Pseudokirchneriella subcapitata
inferredcites →https://doi.org/10.1080/10629360412331297416openalex-snapshot
Qsar investigation of a large data set for fish, algae and Daphnia toxicity
inferredcites →https://doi.org/10.1080/1062936x.2012.657678openalex-snapshot
QSTR modelling of the acute toxicity of pharmaceuticals to fish
inferredcites →https://doi.org/10.1080/1062936x.2015.1018938openalex-snapshot
A similarity-based QSAR model for predicting acute toxicity towards the fathead minnow (Pimephales promelas)
inferredcites →https://doi.org/10.1248/cpb.40.127openalex-snapshot
Simple Method of Calculating Octanol/Water Partition Coefficient.
inferredcites →https://doi.org/10.1897/05-293r2.1openalex-snapshot
Alternative approaches can greatly reduce the number of fish used for acute toxicity testing

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/9781119681397.ch14openalex-snapshot
Chemometric Modeling of Algal Toxicity
inferred← citeshttps://doi.org/10.1002/minf.201800078openalex-snapshot
Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i‐QSTTR Approaches: Application of 2D and Fragment Based Descriptors
inferred← citeshttps://doi.org/10.1002/minf.201800137openalex-snapshot
Assessments of Algal Toxicity and PBT Behaviour of Pesticides with No Eco‐toxicological Data: Predictive Ability of QSA/(T)R Models
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2018.11.099openalex-snapshot
Revisiting fish toxicity of active pharmaceutical ingredients: Mechanistic insights from integrated ligand-/structure-based assessments on acetylcholinesterase
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2017.11.033openalex-snapshot
A multipronged QSAR approach to predict algal low-toxic-effect concentrations of substituted phenols and anilines
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2024.136110openalex-snapshot
Ecotoxicological risk assessment of active pharmaceutical ingredients (APIs) against different aquatic species leveraging intelligent consensus prediction and i-QSTTR modeling
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2019.01.362openalex-snapshot
Multiple toxicity endpoint–structure relationships for substituted phenols and anilines
inferred← citeshttps://doi.org/10.1080/1062936x.2018.1509235openalex-snapshot
On the prediction of cytotoxicity of diverse chemicals for topminnow (Poeciliopsis lucida) hepatoma cell line, PLHC-1$
inferred← citeshttps://doi.org/10.1080/1062936x.2018.1545694openalex-snapshot
Development of classification models for predicting chronic toxicity of chemicals to Daphnia magna and Pseudokirchneriella subcapitata
inferred← citeshttps://doi.org/10.3390/ijms241814160openalex-snapshot
Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives
inferred← citeshttps://doi.org/10.3390/molecules26071928openalex-snapshot
Defining the Human-Biota Thresholds of Toxicological Concern for Organic Chemicals in Freshwater: The Proposed Strategy of the LIFE VERMEER Project Using VEGA Tools
inferred← citeshttps://doi.org/10.3390/molecules26226983openalex-snapshot
New Models to Predict the Acute and Chronic Toxicities of Representative Species of the Main Trophic Levels of Aquatic Environments
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