ChemProp Data References
When using data extracted from ChemProp databases, the following requirements apply.
Internal ChemProp Database
Internal datasets are directly accessed in ChemProp via structure or property retrieval.
Bioconcentration in fish
The publication of these data is currently in preparation, this reference will be updated accordingly. Until released, please contact Dr. Monika Nendza, Analytical Laboratory Luhnstedt, Germany, for permission:
Daphnia magna LC50
These data are published already. Please cite:
Kühne R, Ebert R-U, von der Ohe PC, Ulrich N, Brack W, Schüürmann G 2013. Read-across prediction of the acute toxicity of organic compounds toward the water flea Daphnia magna. Mol. Inf. 32: 108-120.
Soil sorption coefficient (log Koc)
These data are published already. Please cite:
Schüürmann G, Ebert R-U, Kühne R 2006. Prediction of the sorption of organic compounds into soil organic matter from molecular structure. Environ. Sci. Technol. 40: 7005-7011.
External Databases
External datasets are provided in separate files. They can be searched and accessed from within ChemProp, but also opened directly by appropriate other software.
Typically, these are particularly prepared Excel sheets.
Biodegradation in air, water, soil and sediment (CNRS set)
The data are provided from the University of Lyon, France. Please ask us to provide the contact to Dr. Timothy Vogel in order to obtain the permission.
Biodegradation in soil (ECT set)
The data are provided from ECT Flörsheim a. M., Germany. Please contact Thomas Junker in order to obtain the permission:
CAESAR sets: bioconcentration factor, skin sensitization, carcinogenicity, mutagenicity, developmental toxicity
These 5 data sets marked with the word "CAESAR" are provided from the former partner EU project CAESAR, co-ordinated by Emilio Benfenati, Istituto di Ricerche Farmacologiche Mario Negri Milan, Italy. For correct citation, please visit the CAESAR web appearance:
Toxicity data
The toxicity data provided in Excel sheets were collected by the group of Prof. Mark Cronin, Liverpool John Moores University, UK.
Please check the individual files for references. In the absence of them, citing ChemProp will be sufficient.
Exclusion of Warranty and Limitation of Lialibility
The ChemProp license agreements excludes warranty and limits liability! This includes all data and datasets extracted from ChemProp, and any claims to data contributors.
Respective excerpts from the license agreement:
... The Licensor provides the Software “as seen” regardless of defects. All warranties, guaranties, representations, provisions or conditions, implicit or explicit, which derive from a business connection, commercial custom, statutory, customary or other law especially regarding the performance, security, freedom of defects, integration, merchantability, quiet enjoyment or the serviceability for special purposes are explicitly excluded ...
... The Licensor is not liable for the Software being complete, correct and/or up-to-date and for consequences of the use.
The Licensor is not liable for losses, damages, injuries, claims and costs whatsoever including consequential damages and losses, indirect and accidental damages, loss of profits and savings, damages caused by enterprise shutdown, personal injuries and want of care and claims of third parties, even if an agent of the Licensor knew about such losses, damages, injuries, claims and costs unless otherwise agreed ...