title: Evaluation of QSAR models for predicting the partition coefficient (log P) of chemicals under the REACH regulation.
abstract: The partition coefficient (log P) is a physicochemical parameter widely used in environmental and health sciences and is important in REACH and CLP regulations. In this regulatory context, the number of existing experimental data on log P is negligible compared to the number of chemicals for which it is necessary. There are many models to predict log P and we have selected a number of free programs to examine how they predict the log P of chemicals registered for REACH and to evaluate wheter they can be used in place of experimental data. Some results are good, especially if the information on the applicability domain of the models is considered, with R(2) values from 0.7 to 0.8 and root mean square error (RMSE) from 0.8 to 1.5.
authors.affiliation: Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, IRCCS-Istituto di Ricerche Farmacologiche "Mario Negri", Milan, Italy. Electronic address: claudia.cappelli@marionegri.it.
authors.forename: Claudia Ileana
authors.initials: CI
authors.lastname: Cappelli
authors.affiliation: Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, IRCCS-Istituto di Ricerche Farmacologiche "Mario Negri", Milan, Italy. Electronic address: emilio.benfenati@marionegri.it.
authors.forename: Emilio
authors.initials: E
authors.lastname: Benfenati
authors.affiliation: Departament d'Enginyeria Quimica, Universitat Rovira i Virgili, Av. Països Catalans 26, Catalunya, Tarragona 43007, Spain. Electronic address: josep.cester@urv.cat.
authors.forename: Josep
authors.initials: J
authors.lastname: Cester
mesh_terms: D020003:1-Octanol / Q000737:chemistry; D055598:Chemical Phenomena; D062126:Databases, Chemical / Q000331:legislation & jurisprudence; D005062:European Union; D015386:Hazardous Substances / Q000737:chemistry* / Q000633:toxicity; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D018675:Toxicity Tests / Q000379:methods; D014867:Water / Q000737:chemistry
chemical_list: D015386:Hazardous Substances; D014867:Water; D020003:1-Octanol
keywords: Applicability domain; QSAR; REACH; logK(ow); logP