Acute aquatic toxicity of organic solvents modeled by QSARs

Quantitative structure–activity relationship to predict acute fish toxicity of organic solvents

(2013) A. Levet et al.   CHEMOSPHERE

Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection

(2012) Nicola Chirico et al.   Journal of Chemical Information and Modeling

A K ow -Based QSAR Model for Predicting Toxicity of Halogenated Benzenes to all Algae Regardless of Species

(2011) Ming Zeng et al.   BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY

QSAR Models for Toxicity of Organic Substances to Daphnia magna Built up by Using the CORAL Freeware

(2011) Alla P. Toropova et al.   Chemical Biology & Drug Design

Classification of Organic Solvents Revisited by Using the COSMO-RS Approach

(2011) Morgan Durand et al.   CHEMISTRY-A EUROPEAN JOURNAL

CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna

(2011) A.P. Toropova et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Towards rational molecular design: derivation of property guidelines for reduced acute aquatic toxicity

(2011) Adelina M. Voutchkova et al.   GREEN CHEMISTRY

Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

(2011) Nicola Chirico et al.   Journal of Chemical Information and Modeling

Comparative Studies on Some Metrics for External Validation of QSPR Models

(2011) Kunal Roy et al.   Journal of Chemical Information and Modeling

Quantitative structure–activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors

(2011) M. Moosus et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Exploring an ecotoxicity database with the OECD (Q)SAR Toolbox and DRAGON descriptors in order to prioritise testing on algae, daphnids, and fish

(2011) Cleo Tebby et al.   SCIENCE OF THE TOTAL ENVIRONMENT

The pH-dependent toxicity of basic pharmaceuticals in the green algae Scenedesmus vacuolatus can be explained with a toxicokinetic ion-trapping model

(2010) Judith Neuwoehner et al.   AQUATIC TOXICOLOGY

Toward a Comprehensive Molecular Design Framework for Reduced Hazard

(2010) Adelina M. Voutchkova et al.   CHEMICAL REVIEWS

A DFT-based QSAR study of the toxicity of quaternary ammonium compounds on Chlorella vulgaris

(2010) Menjun Zhu et al.   CHEMOSPHERE

Evaluation of model predictive ability by external validation techniques

(2010) Viviana Consonni et al.   JOURNAL OF CHEMOMETRICS

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Interspecies correlations of toxicity to eight aquatic organisms: Theoretical considerations

(2010) Xu J. Zhang et al.   SCIENCE OF THE TOTAL ENVIRONMENT

What can be learnt from an ecotoxicity database in the framework of the REACh regulation?

(2010) Adina Henegar et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Comments on the Definition of theQ2Parameter for QSAR Validation

(2009) Viviana Consonni et al.   Journal of Chemical Information and Modeling

Quantitative Structure–Activity Relationship (QSAR) Modeling of EC50of Aquatic Toxicities forDaphnia magna

(2009) Alan R. Katritzky et al.   JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH-PART A-CURRENT ISSUES

On Two Novel Parameters for Validation of Predictive QSAR Models

(2009) Partha Pratim Roy et al.   MOLECULES

Modified and enhanced replacement method for the selection of molecular descriptors in QSAR and QSPR theories

(2008) Andrew G. Mercader et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

ECOSAR model performance with a large test set of industrial chemicals

(2008) Peter Reuschenbach et al.   CHEMOSPHERE

External Validation and Prediction Employing the Predictive Squared Correlation Coefficient  Test Set Activity Mean vs Training Set Activity Mean

(2008) Gerrit Schüürmann et al.   Journal of Chemical Information and Modeling

Toxicity and quantitative structure–activity relationships of benzoic acids to Pseudokirchneriella subcapitata

(2008) Po Yi Lee et al.   JOURNAL OF HAZARDOUS MATERIALS

Probabilistic neural networks modeling of the 48-h LC50 acute toxicity endpoint toDaphnia magna†

(2008) S.P. Niculescu et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH