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Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Molecular Descriptors for Chemoinformatics
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Partial least squares analysis with cross‐validation for the two‐class problem: A Monte Carlo study
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Evaluation of model predictive ability by external validation techniques
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STRUCTURAL FEATURES ASSOCIATED WITH DEGRADABLE AND PERSISTENT CHEMICALS
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PREDICTIVE MODEL FOR AEROBIC BIODEGRADABILITY DEVELOPED FROM A FILE OF EVALUATED BIODEGRADATION DATA
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APPLICATION OF THE COMPUTER-AUTOMATED STRUCTURE EVALUATION (CASE) PROGRAM TO THE STUDY OF STRUCTURE-BIODEGRADATION RELATIONSHIPS OF MISCELLANEOUS CHEMICALS
inferredcites →https://doi.org/10.1002/etc.5620180822openalex-snapshot
PREDICTION OF BIODEGRADABILITY FROM CHEMICAL STRUCTURE: MODELING OF READY BIODEGRADATION TEST DATA
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Predicting ready biodegradability in the Japanese ministry of international trade and industry test
inferredcites →https://doi.org/10.1002/etc.5620201003openalex-snapshot
PREDICTION OF BIODEGRADATION FROM THE ATOM-TYPE ELECTROTOPOLOGICAL STATE INDICES
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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.200710117openalex-snapshot
Review of Estimation Models for Biodegradation
inferredcites →https://doi.org/10.1002/qua.560260858openalex-snapshot
A novel approach to the characterization of chemical structures
inferredcites →https://doi.org/10.1007/bf02986965openalex-snapshot
Applications of experts’ judgement to derive structure-biodegradation relationships
inferredcites →https://doi.org/10.1016/0048-9697(91)90216-2openalex-snapshot
Development of a predictive model for biodegradability based on BIODEG, the evaluated biodegradation data base
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Evaluation and application of models for the prediction of ready biodegradability in the MITI-I test
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PLS-regression: a basic tool of chemometrics
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A review of structure-based biodegradation estimation methods
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Statistical treatment for rejection of deviant values: critical values of Dixon's "Q" parameter and related subrange ratios at the 95% confidence level
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K-Nearest Neighbor Classification Rule (pattern recognition) applied to nuclear magnetic resonance spectral interpretation
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Designing Biodegradable Chemicals
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Topological indices and real number vertex invariants based on graph eigenvalues or eigenvectors
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QSAR Comparative Study of Wiener Descriptors for Weighted Molecular Graphs
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The Laplacian matrix in chemistry
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2D QSAR Consensus Prediction for High-Throughput Virtual Screening. An Application to COX-2 Inhibition Modeling and Screening of the NCI Database
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Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis
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In Silico Assessment of Chemical Biodegradability
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Consensus QSAR Models: Do the Benefits Outweigh the Complexity?
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Comments on the Definition of the Q 2 Parameter for QSAR Validation
inferredcites →https://doi.org/10.1021/es00052a018openalex-snapshot
Group contribution method for predicting probability and rate of aerobic biodegradation
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Screening-level model for aerobic biodegradability based on a survey of expert knowledge
inferredcites →https://doi.org/10.1021/jm00196a017openalex-snapshot
Chance factors in studies of quantitative structure-activity relationships
inferredcites →https://doi.org/10.1080/10629360290002794openalex-snapshot
Probabilistic assessment of biodegradability based on metabolic pathways: CATABOL System
inferredcites →https://doi.org/10.1080/10629360701698878openalex-snapshot
Data analysis and alternative modelling of MITI-I aerobic biodegradation
inferredcites →https://doi.org/10.1093/mutage/geh043openalex-snapshot
Three new consensus QSAR models for the prediction of Ames genotoxicity
inferredcites →https://doi.org/10.1145/130385.130401openalex-snapshot
A training algorithm for optimal margin classifiers
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Matlab Version 6.5 Release 13. The MathWorks, Inc., 3 Apple Hill Dr., Natick, MA 01760-2098; 508/647-7000, Fax 508/647-7001, www.mathworks.com
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Predicting Chemical Toxicity and Fate
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Test No. 301: Ready Biodegradability
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Recent developments in broadly applicable structure-biodegradability relationships
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PREDICTING READY BIODEGRADABILITY IN THE JAPANESE MINISTRY OF INTERNATIONAL TRADE AND INDUSTRY TEST
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Pesticide Persistence in the Environment - Collected Data and Structure-Based Analysis
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Evaluation of Artificial Intelligence Based Models for Chemical Biodegradability Prediction
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Critical insights into data curation and label noise for accurate prediction of aerobic biodegradability of organic chemicals
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Hybrid intelligence for environmental pollution: biodegradability assessment of organic compounds through multimodal integration of graph attention networks and QSAR models
inferred← citeshttps://doi.org/10.1039/d4ew00377bopenalex-snapshot
Removal rate constants are not necessarily constant: the case of organic micropollutant removal in wastewater treatment plants
inferred← citeshttps://doi.org/10.1039/d5sm00017copenalex-snapshot
New perspectives on green and sustainable wet cleaning systems for art conservation
inferred← citeshttps://doi.org/10.1063/1.5095351openalex-snapshot
Study on building machine learning model to predict biodegradable-ready materials
inferred← citeshttps://doi.org/10.1080/01480545.2016.1244680openalex-snapshot
Bile acids and their oxo derivatives: environmentally safe materials for drug design and delivery
inferred← citeshttps://doi.org/10.1080/02664763.2017.1342783openalex-snapshot
On maximum depth classifiers: depth distribution approach
inferred← citeshttps://doi.org/10.1080/02772248.2016.1260133openalex-snapshot
Qualitative consensus of QSAR ready biodegradability predictions
inferred← citeshttps://doi.org/10.1080/08927022.2017.1328556openalex-snapshot
Prediction of chemical biodegradability using computational methods
inferred← citeshttps://doi.org/10.1080/1062936x.2014.919959openalex-snapshot
Structure–activity relationship study of trifluoromethylketone inhibitors of insect juvenile hormone esterase: Comparison of several classification methods
inferred← citeshttps://doi.org/10.1080/1062936x.2014.977818openalex-snapshot
Validation and extension of a similarity-based approach for prediction of acute aquatic toxicity towards Daphnia magna
inferred← citeshttps://doi.org/10.1080/1062936x.2016.1238010openalex-snapshot
Classification of biodegradable materials using QSAR modelling with uncertainty estimation
inferred← citeshttps://doi.org/10.1080/1062936x.2016.1253611openalex-snapshot
An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling
inferred← citeshttps://doi.org/10.1080/1062936x.2019.1697360openalex-snapshot
Modelling of ready biodegradability based on combined public and industrial data sources
inferred← citeshttps://doi.org/10.1080/1062936x.2022.2064546openalex-snapshot
An improved opposition-based crow search algorithm for biodegradable material classification
inferred← citeshttps://doi.org/10.1080/1062936x.2023.2188608openalex-snapshot
A multiple linear regression approach to the estimation of carboxylic acid ester and lactone alkaline hydrolysis rate constants
inferred← citeshttps://doi.org/10.1080/19443994.2016.1180264openalex-snapshot
Evaluation of microtoxicity and biodegradability of residual organic solvents in pharmaceutical wastewater by combined prediction-test system
inferred← citeshttps://doi.org/10.1080/19466315.2022.2150680openalex-snapshot
A Closer Look at the Kernels Generated by the Decision and Regression Tree Ensembles
inferred← citeshttps://doi.org/10.1088/1742-6596/2998/1/012024openalex-snapshot
Enhancing QSAR Model Accuracy for Biodegradability Prediction Using Chaotic Adaptive Binary Manta Ray Foraging Optimization
inferred← citeshttps://doi.org/10.1088/2632-2153/ad62adopenalex-snapshot
Explainable Gaussian processes: a loss landscape perspective
inferred← citeshttps://doi.org/10.1093/comjnl/bxz118openalex-snapshot
The Construction of a Majority-Voting Ensemble Based on the Interrelation and Amount of Information of Features
inferred← citeshttps://doi.org/10.1109/access.2021.3102239openalex-snapshot
A Review and Experimental Comparison of Multivariate Decision Trees
inferred← citeshttps://doi.org/10.1109/access.2024.3461164openalex-snapshot
Prediction of Chemical Compounds Biodegradability: Molecular Fingerprint-Based Machine Learning Models
inferred← citeshttps://doi.org/10.1109/ccat59108.2023.00011openalex-snapshot
A Study of Fatty Liver Prediction Model Based on XGBoost and SHAP
inferred← citeshttps://doi.org/10.1109/etcom66606.2025.11436945openalex-snapshot
Optimized Feature-Based Machine Learning Framework for Predicting Chemical Biodegradability
inferred← citeshttps://doi.org/10.1109/icassp39728.2021.9414618openalex-snapshot
Assisted Learning: Cooperative AI with Autonomy
inferred← citeshttps://doi.org/10.1109/icdabi51230.2020.9325621openalex-snapshot
Impact of Oversampling on the Classification of Readily Biodegradable Materials
inferred← citeshttps://doi.org/10.1109/icdm54844.2022.00098openalex-snapshot
Post-Robustifying Deep Anomaly Detection Ensembles by Model Selection
inferred← citeshttps://doi.org/10.1109/icetas59148.2023.10346596openalex-snapshot
AnomalyBAGS: Bagging-based Ensemble Learning with Time-Series-to-Image Transformations for Robust Anomaly Detection
inferred← citeshttps://doi.org/10.1109/ijcnn.2016.7727506openalex-snapshot
Incremental nearest neighborhood graph for data stream clustering
inferred← citeshttps://doi.org/10.1109/ijcnn.2019.8851899openalex-snapshot
Do Fractional Norms and Quasinorms Help to Overcome the Curse of Dimensionality?
inferred← citeshttps://doi.org/10.1109/smc.2016.7844424openalex-snapshot
Guide data generation for on-line learning of DBM-initialized MLP
inferred← citeshttps://doi.org/10.1109/ssci.2016.7850192openalex-snapshot
On-Line training with guide data: Shall we select the guide data randomly or based on cluster centers?
inferred← citeshttps://doi.org/10.1109/ssci.2018.8628897openalex-snapshot
Performance comparison of feature reduction techniques in-terms of compactness, computation time and accuracy
inferred← citeshttps://doi.org/10.1109/sustech67720.2026.11536241openalex-snapshot
Comprehensive Study of Data-Driven Approaches for Ready Biodegradability Classification
inferred← citeshttps://doi.org/10.1109/tbdata.2024.3378100openalex-snapshot
Learning From Crowds Using Graph Neural Networks With Attention Mechanism
inferred← citeshttps://doi.org/10.1109/tit.2023.3308914openalex-snapshot
Classification Tree Pruning Under Covariate Shift
inferred← citeshttps://doi.org/10.1109/tnnls.2020.3015795openalex-snapshot
Fast and Effective Active Clustering Ensemble Based on Density Peak
inferred← citeshttps://doi.org/10.1109/tpami.2015.2452921openalex-snapshot
Contrastive Pessimistic Likelihood Estimation for Semi-Supervised Classification
inferred← citeshttps://doi.org/10.1109/tsp.2022.3160238openalex-snapshot
Compressed Gradient Tracking for Decentralized Optimization Over General Directed Networks
inferred← citeshttps://doi.org/10.1109/tvcg.2022.3141040openalex-snapshot
FeatureEnVi: Visual Analytics for Feature Engineering Using Stepwise Selection and Semi-Automatic Extraction Approaches
inferred← citeshttps://doi.org/10.1111/cgf.14034openalex-snapshot
The State of the Art in Enhancing Trust in Machine Learning Models with the Use of Visualizations
inferred← citeshttps://doi.org/10.1111/cgf.14300openalex-snapshot
VisEvol: Visual Analytics to Support Hyperparameter Search through Evolutionary Optimization
inferred← citeshttps://doi.org/10.1111/ics.70109openalex-snapshot
Benign by design: A paradigm shift in cosmetic ingredient development
inferred← citeshttps://doi.org/10.11113/ijic.v8n3.185openalex-snapshot
The Measurement of Molecular Biological Activity based on Quantitative Structure Activity Relationships
inferred← citeshttps://doi.org/10.1142/s0218213015400230openalex-snapshot
Performance-Estimation Properties of Cross-Validation-Based Protocols with Simultaneous Hyper-Parameter Optimization
inferred← citeshttps://doi.org/10.1145/3385656openalex-snapshot
Better Classifier Calibration for Small Datasets
inferred← citeshttps://doi.org/10.1145/3654981openalex-snapshot
Towards Metric DBSCAN: Exact, Approximate, and Streaming Algorithms
inferred← citeshttps://doi.org/10.1155/2019/2905203openalex-snapshot
MoDeSuS: A Machine Learning Tool for Selection of Molecular Descriptors in QSAR Studies Applied to Molecular Informatics
inferred← citeshttps://doi.org/10.1155/2022/4126536openalex-snapshot
Ensemble Feature Selection in Binary Machine Learning Classification: A Novel Application of the Evaluation Based on Distance from Average Solution (EDAS) Method
inferred← citeshttps://doi.org/10.11606/t.55.2014.tde-07042015-142545openalex-snapshot
Stochastic density ratio estimation and its application to feature selection
inferred← citeshttps://doi.org/10.1186/s13321-017-0230-2openalex-snapshot
Efficiency of different measures for defining the applicability domain of classification models
inferred← citeshttps://doi.org/10.1186/s13321-018-0263-1openalex-snapshot
OPERA models for predicting physicochemical properties and environmental fate endpoints
inferred← citeshttps://doi.org/10.1186/s41044-016-0010-4openalex-snapshot
Random bits regression: a strong general predictor for big data
inferred← citeshttps://doi.org/10.1186/s43042-020-00126-9openalex-snapshot
Ligand-based drug design and molecular docking simulation studies of some novel anticancer compounds on MALME-3M melanoma cell line
inferred← citeshttps://doi.org/10.1214/15-aoas866openalex-snapshot
Customized training with an application to mass spectrometric imaging of cancer tissue
inferred← citeshttps://doi.org/10.1214/22-aos2217openalex-snapshot
Optimization hierarchy for fair statistical decision problems
inferred← citeshttps://doi.org/10.1557/mrc.2020.5openalex-snapshot
Design space visualization for guiding investments in biodegradable and sustainably sourced materials
inferred← citeshttps://doi.org/10.1557/mre.2020.16openalex-snapshot
En route toward sustainable organic electronics
inferred← citeshttps://doi.org/10.15626/lud.482.2023openalex-snapshot
Visual Analytics for Explainable and Trustworthy Machine Learning
inferred← citeshttps://doi.org/10.15764/aia.2014.02004openalex-snapshot
Classification of Readily Biodegradable Molecules Using Principal Component Analysis and Artificial Neural Network
inferred← citeshttps://doi.org/10.1609/aaai.v33i01.3301663openalex-snapshot
Convex Formulations for Fair Principal Component Analysis
inferred← citeshttps://doi.org/10.18653/v1/2023.findings-emnlp.482openalex-snapshot
RECAL: Sample-Relation Guided Confidence Calibration over Tabular Data
inferred← citeshttps://doi.org/10.2139/ssrn.5132451openalex-snapshot
Choosing the Right Dataset: Hardness Criteria for Feature Selection Benchmarking
inferred← citeshttps://doi.org/10.2139/ssrn.5570332openalex-snapshot
Iterated Relevance Matrix Analysis for improved robustness in prototype-based learning schemes
inferred← citeshttps://doi.org/10.2139/ssrn.5762354openalex-snapshot
Nanofiltration concentrate addition does not decrease microbial activity and micropollutant removal in domestic wastewater
inferred← citeshttps://doi.org/10.2139/ssrn.7589898openalex-snapshot
What governs soil degradation of plant fibre composites? An explainable machine learning answer
inferred← citeshttps://doi.org/10.2166/wst.2026.327openalex-snapshot
Nanofiltration concentrate addition to domestic wastewater does not substantially suppress nitrifying activity and micropollutant removal in batch experiments
inferred← citeshttps://doi.org/10.2197/ipsjjip.25.820openalex-snapshot
Low-Cost and Steady On-Line Retraining of MLP with Guide Data
inferred← citeshttps://doi.org/10.2197/ipsjjip.33.410openalex-snapshot
Missing Value Imputation via Mathematical Optimization with Instance-and-feature Neighborhoods
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-p7dx4openalex-snapshot
In Silico Prediction of the Biodegradability of Chlorinated Com-pounds: Application of Quantitative Structure-Biodegradability Relationship Approach
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-wbdbnopenalex-snapshot
Conformer-based Multiple-Instance Learning for Predicting Biodegradability Classification
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-wbdbn-v2openalex-snapshot
Conformer-based Multiple-Instance Learning for Predicting Biodegradability Classification
inferred← citeshttps://doi.org/10.3103/s0027131421040088openalex-snapshot
Prediction of an Organic Compound’s Biotransformation Time: A Study Using Avermectins
inferred← citeshttps://doi.org/10.3109/17435390.2014.952698openalex-snapshot
Nano(Q)SAR: Challenges, pitfalls and perspectives
inferred← citeshttps://doi.org/10.3233/jifs-181383openalex-snapshot
A new possibilistic classifier for mixed categorical and numerical data based on a bi-module possibilistic estimation and the generalized minimum-based algorithm
inferred← citeshttps://doi.org/10.33262/cienciadigital.v8i3.3080openalex-snapshot
Análisis de la lipófilia de compuestos en el flujo de entrada al proceso de alquilación en refinería mediante química computacional
inferred← citeshttps://doi.org/10.3389/fgene.2023.1290447openalex-snapshot
nPCA: a linear dimensionality reduction method using a multilayer perceptron
inferred← citeshttps://doi.org/10.3389/fphar.2019.00458openalex-snapshot
In silico Identification and Mechanism Exploration of Hepatotoxic Ingredients in Traditional Chinese Medicine
inferred← citeshttps://doi.org/10.3390/app12136303openalex-snapshot
Multiobject Optimization of National Football League Drafts: Comparison of Teams and Experts
inferred← citeshttps://doi.org/10.3390/data10050070openalex-snapshot
Linear Dimensionality Reduction: What Is Better?
inferred← citeshttps://doi.org/10.3390/e22101105openalex-snapshot
Fractional Norms and Quasinorms Do Not Help to Overcome the Curse of Dimensionality
inferred← citeshttps://doi.org/10.3390/ijerph17249322openalex-snapshot
Classification of Biodegradable Substances Using Balanced Random Trees and Boosted C5.0 Decision Trees
inferred← citeshttps://doi.org/10.3390/math14132372openalex-snapshot
Feature Stability as a Trust Layer for Feature Selection: Resampling-Based Recurrence Profiles Beyond Predictive Performance
inferred← citeshttps://doi.org/10.3390/mi15010078openalex-snapshot
Design and Investigation of Superatoms for Redox Applications: First-Principles Studies
inferred← citeshttps://doi.org/10.3390/molecules29061381openalex-snapshot
Machine-Learning-Based Prediction of Plant Cuticle–Air Partition Coefficients for Organic Pollutants: Revealing Mechanisms from a Molecular Structure Perspective
inferred← citeshttps://doi.org/10.3390/ph17111448openalex-snapshot
QSAR Regression Models for Predicting HMG-CoA Reductase Inhibition
inferred← citeshttps://doi.org/10.3390/su151712764openalex-snapshot
Exploration of Biodegradable Substances Using Machine Learning Techniques
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