Abstract: MUT_98 The Ames bacterial mutagenicity test is an important regulatory screen for potential carcinogenicity. In silico prediction of Ames positivity plays two important but somewhat distinct roles in the discovery and development of biologically active compounds. A positive Ames test does not necessarily derail development of an active ingredient (AI), because ...

Abstract: Many chemicals that enter the environment, food chain, and the human body can disrupt androgen-dependent pathways and mimic hormones and therefore, may be responsible for multiple diseases from reproductive to tumor. Thus, modeling and predicting androgen binding activity is an important area of research. The aim of the current study was to find a method or ...

Abstract: Large worldwide use of chemicals has caused great concern about their possible adverse effects on human health, flora and fauna. Increased production of new chemicals has also increased demand for their risk assessment. Traditionally, results from animal tests have been used to assess toxicity of chemicals. However, such methods are ethically questionable since ...

Abstract: Quantitative structure–property relationships represent a powerful method alternative to experiments to access the estimation of physico-chemical properties of chemical substances. Such predictions are useful for screening purpose at R&D level. Moreover, this approach is encouraged by the REACH regulation for the collection of data when used cleanly and ...

Abstract: This QSAR model corresponds to the QMRF Q13-31-0060 "QSAR for acute toxicity to Daphnia magna" from the JRC QSAR Model Database

Abstract: This QSAR model corresponds to the QMRF Q13-59-0008 "QSAR for human serum albumin binding" from the JRC QSAR Model Database

Abstract: This QSAR model corresponds to the QMRF Q13-414-0035 "QSAR for rat chronic LOAEL" from the JRC QSAR Model Database

Abstract: This QSAR model corresponds to the QMRF Q13-22a-0034 "QSAR for abiotic degradation in air" from the JRC QSAR Model Database

Abstract: All compounds are considered to act by polar narcosis. This is well established for non-reactive compounds. Acute lethality is brought about by accumulation in cellular membranes causing their disruption and ultimately death of the organism. The ability of the compound to accumulate in a cellular membrane is thought to be related to its intrinsic hydrophobicity. ...

Abstract: The purpose of the analyses presented in this report was to contribute to an evaluation of the possibility of using QSAR predictions for regulatory purposes. To this end QSAR predictions were compared with SIDS test data. Furthermore, the models were also assessed according to the extent to which they meet OECD principles for QSAR validation (OECD ENV/JM/Mon ...