List of works - Ralph Kühne

A Branch-and-Bound Approach for Tautomer Enumeration

scientific article published on 7 May 2015

A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH.

scientific article published on 21 May 2013

A new risk assessment approach for the prioritization of 500 classical and emerging organic microcontaminants as potential river basin specific pollutants under the European Water Framework Directive

scientific article published in May 2011

APPLICABILITY OF THE FISH EMBRYO ACUTE TOXICITY (FET) TEST (OECD 236) IN THE REGULATORY CONTEXT OF REACH.

scientific article published on 11 December 2017

Acute to chronic ratios in aquatic toxicity--variation across trophic levels and relationship with chemical structure.

scientific article

Applicability domain of TTC (Threshold of Toxicological Concern) schemes—A conceptual approach

Application of preparative capillary gas chromatography (pcGC), automated structure generation and mutagenicity prediction to improve effect-directed analysis of genotoxicants in a contaminated groundwater

scientific article

Chemical domain of QSAR models from atom-centered fragments

scientific article published in December 2009

Comment on “Discriminating toxicant classes by mode of action: 3. Substructure indicators” (M. Nendza and M. Müller, SAR QSAR Environ. Res. 18 155 (2007))

Comparative analysis of QSAR models for predicting pK(a) of organic oxygen acids and nitrogen bases from molecular structure

scientific article published on 29 October 2010

Ecotoxicological Hazard and Risk Assessment of Heavy Metal Contents in Agricultural Soils of Central Germany

article

Effects of pesticides monitored with three sampling methods in 24 sites on macroinvertebrates and microorganisms

scientific article published on 19 January 2011

Estimation of Compartmental Half-lives of Organic Compounds – Structural Similarityversus EPI-Suite

article

Estimation of Soil Organic Carbon Normalized Sorption Coefficient (Koc) Using Least Squares-Support Vector Machine

article

Estimation of vapour pressures for hydrocarbons and halogenated hydrocarbons from chemical structure by a neural network

Evaluation of route-to-route extrapolation factors based on assessment of repeated dose toxicity studies compiled in the database RepDose®.

scientific article published on 20 August 2016

Exposure and ecotoxicological risk assessment of mixtures of top prescribed pharmaceuticals in Swedish freshwaters

scientific article published on 17 December 2018

External validation and prediction employing the predictive squared correlation coefficient test set activity mean vs training set activity mean.

scientific article published in November 2008

Fish embryo toxicity test: identification of compounds with weak toxicity and analysis of behavioral effects to improve prediction of acute toxicity for neurotoxic compounds

scientific article published on 15 May 2015

Group contribution methods to estimate water solubility of organic chemicals

article

Indirect Photolysis of Organic Compounds: Prediction of OH Reaction Rate Constants through Molecular Orbital Calculations

article

Inhalation TTC values: A new integrative grouping approach considering structural, toxicological and mechanistic features

scientific article published on 31 March 2016

Inhalation threshold of toxicological concern (TTC) - Structural alerts discriminate high from low repeated-dose inhalation toxicity

scientific article published on 28 December 2015

Integrated testing strategy (ITS) for bioaccumulation assessment under REACH.

scientific article published on 4 May 2014

MULTIMEDIA LEVEL-III PARTITIONING AND RESIDENCE TIMES OF XENOBIOTICS IN WATER-RICH AND WATER-POOR ENVIRONMENTS

Micropollutants in European rivers: A mode of action survey to support the development of effect-based tools for water monitoring

scientific article published on 14 June 2016

Model Selection Based on Structural Similarity−Method Description and Application to Water Solubility Prediction

article

Model-predicted occurrence of multiple pharmaceuticals in Swedish surface waters and their flushing to the Baltic Sea.

scientific article

Modeling Discrimination between Antibacterial and Non-Antibacterial Activity based on 3D Molecular Descriptors

Modeling the H bond donor strength of -OH, -NH, and -CH sites by local molecular parameters

scientific article published in July 2009

Multivariate Discrimination between Modes of Toxic Action of Phenols

article

Nontargeted detection and identification of (aromatic) amines in environmental samples based on diagnostic derivatization and LC-high resolution mass spectrometry

scientific article

Occurrence and toxicity of 331 organic pollutants in large rivers of north Germany over a decade (1994 to 2004).

scientific article published on 24 June 2011

Organic chemicals jeopardize the health of freshwater ecosystems on the continental scale

scientific article

PBT assessment under REACH: Screening for low aquatic bioaccumulation with QSAR classifications based on physicochemical properties to replace BCF in vivo testing on fish.

scientific article published on 3 November 2017

Predicting rate constants of OH radical reactions with organic substances: advances for oxygenated organics through a molecular orbital HF/6-31G** approach

Prediction models for the Abraham hydrogen bond donor strength: comparison of semi-empirical, ab initio, and DFT methods

article

Prediction of Physicochemical Properties of Organic Compounds from 2D Molecular Structure – Fragment Methods vs. LFER Models

article

Prediction of the dissociation constant pKa of organic acids from local molecular parameters of their electronic ground state

scientific article published on 11 August 2011

Prediction of the intrinsic hydrogen bond acceptor strength of chemical substances from molecular structure

scientific article published in September 2009

Prediction of the intrinsic hydrogen bond acceptor strength of organic compounds by local molecular parameters

scientific article

Prediction of the sorption of organic compounds into soil organic matter from molecular structure

scientific article published in November 2006

Prediction of the temperature dependency of Henry's law constant from chemical structure

scientific article published on September 2005

Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses

scientific article published on 15 August 2009

Quantitative read-across for predicting the acute fish toxicity of organic compounds

scientific article

Read-Across Prediction of the Acute Toxicity of Organic Compounds toward the Water Flea Daphnia magna

scientific article published on 15 January 2013

Short Communication—ERROR PROPAGATION IN FUGACITY LEVEL-III MODELS IN THE CASE OF UNCERTAIN PHYSICOCHEMICAL COMPOUND PROPERTIES

Stepwise discrimination between four modes of toxic action of phenols in the Tetrahymena pyriformis assay

scientific article

Structural AlertsA New Classification Model to Discriminate Excess Toxicity from Narcotic Effect Levels of Organic Compounds in the Acute Daphnid Assay

article

Tautomer identification and tautomer structure generation based on the InChI code

scientific article published in July 2010

The OSIRIS Weight of Evidence approach: ITS for the endpoints repeated-dose toxicity (RepDose ITS).

scientific article published on 21 February 2013

The OSIRIS Weight of Evidence approach: ITS mutagenicity and ITS carcinogenicity.

scientific article published on 26 January 2013

Variation in predicted internal concentrations in relation to PBPK model complexity for rainbow trout

scientific article published on 2 February 2016

White paper on the promotion of an integrated risk assessment concept in European regulatory frameworks for chemicals

scientific article

List of works by Ralph Kühne

A Branch-and-Bound Approach for Tautomer Enumeration

A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH.

A new risk assessment approach for the prioritization of 500 classical and emerging organic microcontaminants as potential river basin specific pollutants under the European Water Framework Directive

APPLICABILITY OF THE FISH EMBRYO ACUTE TOXICITY (FET) TEST (OECD 236) IN THE REGULATORY CONTEXT OF REACH.

Acute to chronic ratios in aquatic toxicity--variation across trophic levels and relationship with chemical structure.

Applicability domain of TTC (Threshold of Toxicological Concern) schemes—A conceptual approach

Application of preparative capillary gas chromatography (pcGC), automated structure generation and mutagenicity prediction to improve effect-directed analysis of genotoxicants in a contaminated groundwater

Chemical domain of QSAR models from atom-centered fragments

Comment on “Discriminating toxicant classes by mode of action: 3. Substructure indicators” (M. Nendza and M. Müller, SAR QSAR Environ. Res. 18 155 (2007))

Comparative analysis of QSAR models for predicting pK(a) of organic oxygen acids and nitrogen bases from molecular structure

Ecotoxicological Hazard and Risk Assessment of Heavy Metal Contents in Agricultural Soils of Central Germany

Effects of pesticides monitored with three sampling methods in 24 sites on macroinvertebrates and microorganisms

Estimation of Compartmental Half-lives of Organic Compounds – Structural Similarityversus EPI-Suite

Estimation of Soil Organic Carbon Normalized Sorption Coefficient (Koc) Using Least Squares-Support Vector Machine

Estimation of vapour pressures for hydrocarbons and halogenated hydrocarbons from chemical structure by a neural network

Evaluation of route-to-route extrapolation factors based on assessment of repeated dose toxicity studies compiled in the database RepDose®.

Exposure and ecotoxicological risk assessment of mixtures of top prescribed pharmaceuticals in Swedish freshwaters

External validation and prediction employing the predictive squared correlation coefficient test set activity mean vs training set activity mean.

Fish embryo toxicity test: identification of compounds with weak toxicity and analysis of behavioral effects to improve prediction of acute toxicity for neurotoxic compounds

Group contribution methods to estimate water solubility of organic chemicals

Indirect Photolysis of Organic Compounds: Prediction of OH Reaction Rate Constants through Molecular Orbital Calculations

Inhalation TTC values: A new integrative grouping approach considering structural, toxicological and mechanistic features

Inhalation threshold of toxicological concern (TTC) - Structural alerts discriminate high from low repeated-dose inhalation toxicity

Integrated testing strategy (ITS) for bioaccumulation assessment under REACH.

MULTIMEDIA LEVEL-III PARTITIONING AND RESIDENCE TIMES OF XENOBIOTICS IN WATER-RICH AND WATER-POOR ENVIRONMENTS

Micropollutants in European rivers: A mode of action survey to support the development of effect-based tools for water monitoring

Model Selection Based on Structural Similarity−Method Description and Application to Water Solubility Prediction

Model-predicted occurrence of multiple pharmaceuticals in Swedish surface waters and their flushing to the Baltic Sea.

Modeling Discrimination between Antibacterial and Non-Antibacterial Activity based on 3D Molecular Descriptors

Modeling the H bond donor strength of -OH, -NH, and -CH sites by local molecular parameters

Multivariate Discrimination between Modes of Toxic Action of Phenols

Nontargeted detection and identification of (aromatic) amines in environmental samples based on diagnostic derivatization and LC-high resolution mass spectrometry

Occurrence and toxicity of 331 organic pollutants in large rivers of north Germany over a decade (1994 to 2004).

Organic chemicals jeopardize the health of freshwater ecosystems on the continental scale

PBT assessment under REACH: Screening for low aquatic bioaccumulation with QSAR classifications based on physicochemical properties to replace BCF in vivo testing on fish.

Predicting rate constants of OH radical reactions with organic substances: advances for oxygenated organics through a molecular orbital HF/6-31G** approach

Prediction models for the Abraham hydrogen bond donor strength: comparison of semi-empirical, ab initio, and DFT methods

Prediction of Physicochemical Properties of Organic Compounds from 2D Molecular Structure – Fragment Methods vs. LFER Models

Prediction of the dissociation constant pKa of organic acids from local molecular parameters of their electronic ground state

Prediction of the intrinsic hydrogen bond acceptor strength of chemical substances from molecular structure

Prediction of the intrinsic hydrogen bond acceptor strength of organic compounds by local molecular parameters

Prediction of the sorption of organic compounds into soil organic matter from molecular structure

Prediction of the temperature dependency of Henry's law constant from chemical structure

Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses

Quantitative read-across for predicting the acute fish toxicity of organic compounds

Read-Across Prediction of the Acute Toxicity of Organic Compounds toward the Water Flea Daphnia magna

Short Communication—ERROR PROPAGATION IN FUGACITY LEVEL-III MODELS IN THE CASE OF UNCERTAIN PHYSICOCHEMICAL COMPOUND PROPERTIES

Stepwise discrimination between four modes of toxic action of phenols in the Tetrahymena pyriformis assay

Structural AlertsA New Classification Model to Discriminate Excess Toxicity from Narcotic Effect Levels of Organic Compounds in the Acute Daphnid Assay

Tautomer identification and tautomer structure generation based on the InChI code

The OSIRIS Weight of Evidence approach: ITS for the endpoints repeated-dose toxicity (RepDose ITS).

The OSIRIS Weight of Evidence approach: ITS mutagenicity and ITS carcinogenicity.

Variation in predicted internal concentrations in relation to PBPK model complexity for rainbow trout

White paper on the promotion of an integrated risk assessment concept in European regulatory frameworks for chemicals